[ CAS No. 89202-89-1 ] {[proInfo.proName]}

Name: 89202-89-1|1,4-Dimethyl-1H-pyrazole-3-carboxylic acid|97%
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Quality Control of [ 89202-89-1 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 89202-89-1 ]

Product Details of [ 89202-89-1 ]

CAS No. :	89202-89-1	MDL No. :	MFCD19228348
Formula :	C₆H₈N₂O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WYCQFCGAORZRDX-UHFFFAOYSA-N
M.W :	140.14	Pubchem ID :	5325685
Synonyms :

Calculated chemistry of [ 89202-89-1 ]

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.41
TPSA :	55.12 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.25
Log Po/w (XLOGP3) :	0.46
Log Po/w (WLOGP) :	0.43
Log Po/w (MLOGP) :	-0.02
Log Po/w (SILICOS-IT) :	0.14
Consensus Log Po/w :	0.25

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.3
Solubility :	6.98 mg/ml ; 0.0498 mol/l
Class :	Very soluble
Log S (Ali) :	-1.19
Solubility :	9.13 mg/ml ; 0.0652 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.53
Solubility :	41.3 mg/ml ; 0.294 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.58

Safety of [ 89202-89-1 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 89202-89-1 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 89202-89-1 ]
Downstream synthetic route of [ 89202-89-1 ]

[ 89202-89-1 ] Synthesis Path-Upstream 1~4

1
[ 68809-65-4 ]
[ 89202-89-1 ]

Yield	Reaction Conditions	Operation in experiment
41%	With sodium hydroxide In ethanol	Reference Example 21 Production of 1,4-dimethyl-1H-pyrazole-3-carboxylic acid Using ethyl 1,4-dimethyl-1H-pyrazole-3-carboxylate (440 mg, 2.62 mmol), 1N aqueous sodium hydroxide solution (3 mL, 3 mmol) and ethanol (3 mL), and by a reaction in the same manner as in Reference Example 20, the title compound (152 mg, 41percent) was obtained as pale-yellow crystals. ¹H-NMR (CDCl₃, 300 MHz) δ 2.30 (3H, s), 3.92 (3H, s), 7.21 (1H, s).

Reference： [1] Agricultural and Biological Chemistry, 1984, vol. 48, # 1, p. 45 - 50
[2] Patent: US2009/137595, 2009, A1,

2
[ 6076-12-6 ]
[ 89202-89-1 ]

Reference： [1] Agricultural and Biological Chemistry, 1984, vol. 48, # 1, p. 45 - 50

3
[ 99644-93-6 ]
[ 89202-89-1 ]

Reference： [1] Journal of the Chemical Society, 1958, p. 2435

4
[ 82231-51-4 ]
[ 77-78-1 ]
[ 89202-89-1 ]

Reference： [1] Chemische Berichte, 1926, vol. 59, p. 609

[ 89202-89-1 ] Synthesis Path-Downstream 1~17

1
[ 99644-93-6 ]
[ 89202-89-1 ]

Reference： [1]Journal of the Chemical Society,1958,p. 2435

2
[ 82231-51-4 ]
[ 77-78-1 ]
[ 89202-89-1 ]

Reference： [1]Chemische Berichte,1926,vol. 59,p. 609

3
[ 89202-89-1 ]
[ 861585-80-0 ]

Yield	Reaction Conditions	Operation in experiment
	With thionyl chloride; at 20.0℃; for 6.0h;Reflux;	1 ,4-Dimethyl-1 /-/-pyrazole-3-carboxylic acid (190 mg) was weighed to a round bottom flask and thionyl chloride (1 ml) was added. The reaction was heated to reflux for 6 h then overnight at RT. After this time thionyl chloride was evaporated and the residue azeotroped with toluene to afford the title compound, 200 mg.1H NMR (CDCIs) delta 7.2 (m, 1 H), 3.98 (s, 3H), 2.27 (s, 3H).
200 mg	With thionyl chloride; at 20.0℃;Reflux;	1,4-Dimethyl-1H-pyrazole-3-carbonyl chloride 1,4-Dimethyl-1H-pyrazole-3-carboxylic acid (190 mg) was weighed to a round bottom flask and thionyl chloride (1 ml) was added. The reaction was heated to reflux for 6 h then overnight at RT. After this time thionyl chloride was evaporated and the residue azeotroped with toluene to afford the title compound, 200 mg. 1H NMR (CDCl3) delta 7.2 (m, 1H), 3.98 (s, 3H), 2.27 (s, 3H).
	With thionyl chloride; at 80.0℃; for 3.0h;	Intermediate 971 ,4-Dimethyl-1 H-pyrazole-3-carbonyl chloride Thionyl chloride (4 ml) was added to 1 ,4-dimethyl-1 H-pyrazole-3-carboxylic acid (0.5g) and the reaction was heated at 800C for 2h. Further thionyl chloride (2ml) was added and the reaction was heated at 800C for 1 h. The reaction was evaporated, then azeotroped with toluene to give title compound, 511 mg. 1H NMR (CDCI3) delta 7.3 (s, 1 H), delta 4 (s, 3H), delta 2.2 (s, 3H).

Reference： [1]Agricultural and Biological Chemistry,1984,vol. 48,p. 45 - 50
[2]Patent: WO2011/67364,2011,A1 .Location in patent: Page/Page column 87
[3]Patent: US9326987,2016,B2 .Location in patent: Page/Page column 157
[4]Patent: WO2009/147188,2009,A1 .Location in patent: Page/Page column 132

4
[ 68809-65-4 ]
[ 89202-89-1 ]

Yield	Reaction Conditions	Operation in experiment
80.01%	With ethanol; sodium hydroxide; at 60.0℃; for 2.0h;	General procedure: To a stirred solution of N-(4-bromo-2-methylphenyl)-2-cyanopyridine-4- carboxamide (1 g, 3.16 mmol, 1 equiv.) in EtOH (20 mL) was added NaOH (20 mL, 2 M). The resulting mixture was stirred for 2 h at 60 C and then concentrated under reduced pressure. The aqueous layer was extracted with EA and the residue was acidified to pH 6 with HCl (1M). The resulting mixture was filtered, the filter cake was washed with water and the resulting solid was dried under infrared light to give the title compound as a yellow solid in 57.92% yield.
41%	With sodium hydroxide; In ethanol;	Reference Example 21 Production of 1,4-dimethyl-1H-pyrazole-3-carboxylic acid Using ethyl 1,4-dimethyl-1H-pyrazole-3-carboxylate (440 mg, 2.62 mmol), 1N aqueous sodium hydroxide solution (3 mL, 3 mmol) and ethanol (3 mL), and by a reaction in the same manner as in Reference Example 20, the title compound (152 mg, 41%) was obtained as pale-yellow crystals. 1H-NMR (CDCl3, 300 MHz) delta 2.30 (3H, s), 3.92 (3H, s), 7.21 (1H, s).

Reference： [1]Agricultural and Biological Chemistry,1984,vol. 48,p. 45 - 50
[2]Patent: WO2019/18562,2019,A1 .Location in patent: Paragraph 0570; 0704
[3]Patent: US2009/137595,2009,A1

5
[ 77-78-1 ]
4-methyl-pyrazole-carboxylic acid-⁽³⁾-ethyl ester [ No CAS ]
[ 89202-89-1 ]

Reference： [1]Chemische Berichte,1926,vol. 59,p. 609

6
[ 89202-89-1 ]
[ 89202-86-8 ]

Reference： [1]Agricultural and Biological Chemistry,1984,vol. 48,p. 45 - 50

7
[ 6076-12-6 ]
[ 89202-89-1 ]

Reference： [1]Agricultural and Biological Chemistry,1984,vol. 48,p. 45 - 50

8
[ 89202-89-1 ]
[ 1005781-39-4 ]
[ 144-55-8 ]
[ 1005783-30-1 ]

Yield	Reaction Conditions	Operation in experiment
63%	With thionyl chloride; In tetrahydrofuran; N,N-dimethyl acetamide; N,N-dimethyl-formamide;	Example 203 Production of N-[5-({2-[(cyclopropylcarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}oxy)-2-fluorophenyl]-1,4-dimethyl-1H-pyrazole-3-carboxamide To a suspension of <strong>[89202-89-1]1,4-dimethyl-1H-pyrazole-3-carboxylic acid</strong> (151 mg, 1.08 mmol) in tetrahydrofuran (2.0 mL) were added N,N-dimethylformamide (1 drop) and thionyl chloride (0.08 mL, 1.1 mmol), and the mixture was stirred at room temperature for 50 min. The reaction mixture was concentrated under reduced pressure and dissolved in N,N-dimethylacetamide (2.0 mL). On the other hand, to a solution of N-[6-(3-amino-4-fluorophenoxy)imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide (327 mg, 1.0 mmol) in N,N-dimethylacetamide (6.0 mL) was added dropwise the above-mentioned solution under ice-cooling, and the mixture was stirred at room temperature for 2 hr. Under ice-cooling, aqueous sodium hydrogencarbonate solution was added to the reaction mixture, and the mixture was extracted with ethyl acetate. The extract was washed with saturated brine, dried over anhydrous magnesium sulfate, and filtrated. The solvent was evaporated under reduced pressure, and the residue was purified by basic silica gel column chromatography (ethyl acetate/hexane=80/20?100/0) and recrystallized from tetrahydrofuran/ethanol to give the title compound (283 mg, 63%) as pale-yellow crystals. 1H-NMR (DMSO-d6, 300 MHz) delta 0.75-0.85 (4H, m), 1.85-2.00 (1H, m), 2.21 (3H, s), 3.89 (3H, s), 7.05-7.15 (2H, m), 7.38 (1H, t, J=9.6 Hz), 7.65 (1H, s), 7.90-8.00 (2H, m), 8.03 (1H, d, J=9.6 Hz), 9.40 (1H, s), 11.06 (1H, s).

Reference： [1]Patent: US2009/137595,2009,A1

9
[ 89202-89-1 ]
[ 1005780-53-9 ]
[ 1005783-47-0 ]

Yield	Reaction Conditions	Operation in experiment
47%	With thionyl chloride; In tetrahydrofuran; N,N-dimethyl acetamide; N,N-dimethyl-formamide;	Example 209 Production of N-[5-({2-[(cyclopropylcarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}oxy)-2-methylphenyl]-1,4-dimethyl-1H-pyrazole-3-carboxamide Using N-[6-(3-amino-4-methylphenoxy)imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide (323 mg, 1.0 mmol), <strong>[89202-89-1]1,4-dimethyl-1H-pyrazole-3-carboxylic acid</strong> (154 mg, 1.1 mmol) tetrahydrofuran (2.0 mL), N,N-dimethylformamide (1 drop), thionyl chloride (0.08 mL, 1.1 mmol) and N,N-dimethylacetamide (6.0 mL), and by a reaction in the same manner as in Example 203, the title compound (208 mg, 47%) was obtained as pale-yellow crystals. 1H-NMR (DMSO-d6, 300 MHz) delta 0.75-0.85 (4H, m), 1.85-2.00 (1H, m), 2.20 (3H, s), 2.28 (3H, s), 3.88 (3H, s), 6.95-7.05 (1H, m), 7.02 (1H, d, J=9.6 Hz), 7.30 (1H, d, J=8.7 Hz), 7.63 (1H, s), 7.65-7.70 (1H, m), 7.93 (1H, s), 8.02 (1H, d, J=9.6 Hz), 9.28 (1H, s), 11.06 (1H, s).

Reference： [1]Patent: US2009/137595,2009,A1

10
1,4-dimethyl-1<i>H</i>-pyrazole-3-carboxylic acid methyl ester [ No CAS ]
[ 89202-89-1 ]

Yield	Reaction Conditions	Operation in experiment
		Intermediate 96 i^-DimethyMH-pyrazole-S-carboxylic acid Lithium hydroxide (0.864g), THF (30ml) and water (30ml) were added to methyl 1 ,4- dimethyl-1 H-pyrazole-3-carboxylate (1.39g) and the reaction was stirred at room temperature for 3 h. The reaction was acidified with 5M HCI (aq) to pH to 7 and then washed through a waters HLB OASIS cation exchange cartridge. The cartridge was <n="134"/>preconditioned with methanol, then water. The reaction was loaded onto the cartridge and washed with water, then eluted with methanol. The methanol fraction was evaporated in vacuo to give title compound, 1.1g. LC/MS R1 0.49min m/z 141 [MH+]. Method D.

Reference： [1]Patent: WO2009/147188,2009,A1 .Location in patent: Page/Page column 131-132

11
[ 89202-89-1 ]
[ 1198437-82-9 ]

Reference： [1]Patent: WO2011/67364,2011,A1
[2]Patent: US9326987,2016,B2
[3]Patent: WO2009/147188,2009,A1

12
[ 89202-89-1 ]
[ 1310556-60-5 ]

Reference： [1]Patent: WO2011/67364,2011,A1
[2]Patent: US9326987,2016,B2

13
[ 89202-89-1 ]
C₂₈H₂₁N₇O₃S [ No CAS ]

Reference： [1]Patent: US9326987,2016,B2

14
[ 89202-89-1 ]
6-(2-amino-5-chlorothiazol-4-yl)-3,4-dihydroquinolin-2(1H)-one [ No CAS ]
1,4-dimethyl-N-(4-(2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)thiazol-2-yl)-1H-pyrazole-3-carboxamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
12%	With pyridine; propylphosphonic anhydride; In ethyl acetate; acetonitrile; at 50.0℃; for 120.0h;Sealed tube;	To a suspension of 6-(2-amino-5-chlorothiazol-4-yl)-3,4-dihydroquinolin-2(1H)-one (0.100 g, 0.408 mmol) and <strong>[89202-89-1]1,4-dimethyl-1H-pyrazole-3-carboxylic acid</strong> (0.067 g, 0.48 mmol), and pyridine (0.16 mL, 1.96 mmol) in acetonitrile (4 mL) in a sealed tube was added propylphosphonic anhydride solution (50 wt % in ethyl acetate, 0.91 mL, 1.53 mmol). The sealed tube was heated to 50 C. for 5 days and the precipitation formed. After cooling, the precipitate was collected by filtration and washed with cold 1:1 acetonitrile/water to give 1,4-dimethyl-N-(4-(2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)thiazol-2-yl)-1H-pyrazole-3-carboxamide (0.019 g, 12%). 1H NMR (400 MHz, DMSO-d): delta 11.41 (bs, 1H), 10.17 (s, 1H), 7.75 (m, 1H), 7.69 (m, 2H), 7.49 (m, 1H), 6.91 (d, 1H, J=8.0 Hz), 3.91 (s, 3H), 2.94 (t, 2H, J=7.2 Hz), 2.48 (partial masked under d-DMSO, in, 2H), 2.26 (s, 3H). MS (ESI): Calcd. for C18H17N5O2S: 367, found 368 (M+1)+.

Reference： [1]Patent: US2018/201610,2018,A1 .Location in patent: Paragraph 0144; 0145

15
[ 89202-89-1 ]
[ 1198435-22-1 ]

Reference： [1]Patent: WO2009/147188,2009,A1

16
[ 89202-89-1 ]
C₃₃H₂₇N₇O₅S₂ [ No CAS ]

Reference： [1]Patent: WO2009/147188,2009,A1

Yield	Reaction Conditions	Operation in experiment
80.01%	With N-ethyl-N,N-diisopropylamine; HATU; In N,N-dimethyl-formamide; at 20.0℃;	General procedure: To a stirred mixture of 4-[(4-bromo-2-methylphenyl)carbamoyl]pyridine-2-carboxylic acid (614 mg, 1.83 mmol, 1 equiv.) in DMF (10 mL) were added methanamine hydrochloride (185.5 mg, 2.75 mmol, 1.50 equiv.), DIEA (473.5 mg, 3.66 mmol, 2 equiv.) and HATEG (1044.9 mg, 2.75 mmol, 1.5 equiv.). The resulting mixture was stirred overnight at room temperature and then washed with water and extracted with EA. The combined organic layer was concentrated under reduced pressure and the residue was purified by Prep-TLC (CH2Cl2/MeOH=20: 1) to afford the title compound as a white solid in 69.45% yield.

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P502	Refer to manufacturer/supplier for information on recovery/recycling

Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 89202-89-1 ] {[proInfo.proName]}

Quality Control of [ 89202-89-1 ]

Related Doc. of [ 89202-89-1 ]

Product Details of [ 89202-89-1 ]

Calculated chemistry of [ 89202-89-1 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 89202-89-1 ]

Application In Synthesis of [ 89202-89-1 ]

[ 89202-89-1 ] Synthesis Path-Upstream 1~4

[ 89202-89-1 ] Synthesis Path-Downstream 1~17

Related Functional Groups of [ 89202-89-1 ]

Carboxylic Acids

Related Parent Nucleus of [ 89202-89-1 ]

Pyrazoles

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 89202-89-1 ]

Related Parent Nucleus of
[ 89202-89-1 ]