[ CAS No. 696-22-0 ] {[proInfo.proName]}

Name: 696-22-0|3-Methyl-1H-pyrazole-5-carboxylic acid|95%
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SKU: A197553
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Quality Control of [ 696-22-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 696-22-0 ]

SDS Specification

Alternatived Products of [ 696-22-0 ]

Product Details of [ 696-22-0 ]

CAS No. :	696-22-0	MDL No. :	MFCD00462235
Formula :	C₅H₆N₂O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WSMQKESQZFQMFW-UHFFFAOYSA-N
M.W :	126.11	Pubchem ID :	9822
Synonyms :

Calculated chemistry of [ 696-22-0 ]

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	30.51
TPSA :	65.98 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) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.46
Log Po/w (XLOGP3) :	0.48
Log Po/w (WLOGP) :	0.42
Log Po/w (MLOGP) :	-0.4
Log Po/w (SILICOS-IT) :	0.78
Consensus Log Po/w :	0.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.27
Solubility :	6.78 mg/ml ; 0.0538 mol/l
Class :	Very soluble
Log S (Ali) :	-1.43
Solubility :	4.63 mg/ml ; 0.0367 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.95
Solubility :	14.0 mg/ml ; 0.111 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.53

Safety of [ 696-22-0 ]

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 [ 696-22-0 ]

* 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 [ 696-22-0 ]
Downstream synthetic route of [ 696-22-0 ]

[ 696-22-0 ] Synthesis Path-Upstream 1~11

1
[ 696-22-0 ]
[ 80-48-8 ]
[ 5744-56-9 ]

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

2
[ 25016-17-5 ]
[ 696-22-0 ]

Yield	Reaction Conditions	Operation in experiment
99.8%	With water; sodium hydroxide In methanol at 50℃;	Backward 10.1g (71.8mmol) 3- methyl -1H- pyrazole-5-carboxylate in 75ml of methanol was added, stirred to dissolve, was added an aqueous solution of 150ml 4.4g (110mmol) of sodium hydroxide, 50 reaction 2h, to 2M hydrochloric acid to adjust pH = 2, the precipitated solid was suction filtered, the filter cake was dried. As a white solid, a yield of 99.8percent.

Reference： [1] Patent: CN105669556, 2016, A, . Location in patent: Paragraph 0083; 0084; 0085

3
[ 376387-68-7 ]
[ 696-22-0 ]

Yield	Reaction Conditions	Operation in experiment
84%	With hydrogenchloride In chloroform; water at 100℃; for 1 h;	In a 50 mlround flask, 0.88 mmol of compound 5were dissolved in 2 ml of chloroform. 20 ml of a 1M solution of HCl were thenadded and the mixture was heated to 100°C for 1 hour. The solution pH wassetted at 5 and the crude product was extracted with ethyl acetate, dried withNa₂SO₄, and evaporated under reduced pressure. A whitesolid was obtained in 84percent yield. MS m/z: Calcd. for C₅H₆N₂O₂Na⁺:149.0321; Found: 148.8.

Reference： [1] Tetrahedron Letters, 2017, vol. 58, # 25, p. 2441 - 2444

4
[ 4027-57-0 ]
[ 696-22-0 ]

Yield	Reaction Conditions	Operation in experiment
20 g	With lithium hydroxide In tetrahydrofuran; water at 100℃; for 1 h;	Step C 3-methyl-1H-pyrazole-5-carboxylic acid (5c) To a stirred solution of 5b (28 g, 181.8 mmol) in THF (560 mL) was added LiOH (10.04 g, 454.5 mmol) dissolved in water (453 mL). The reaction mixture was heated at 100 °C for 1h. After the completion, the reaction mixture was cooled to room temperature. The volatiles were removed under reduced pressure and the crude mass was acidified with citric acid solution. The product was extracted with ethyl acetate and the organic layer was concentrated under reduced pressure to yield 5c (20 g). ¹H NMR (300 MHz, DMSO-d6): δ 6.45 (d, J=0.7 Hz, 1H), 2.23 (s, 3H). Molecular Formula: C₅H₆N₂O₂; LCMS purity: 98.1percent; Expected: 126; Observed: 127 (M+1).

Reference： [1] Chinese Chemical Letters, 2012, vol. 23, # 6, p. 669 - 672
[2] Patent: WO2015/50798, 2015, A1, . Location in patent: Page/Page column 52; 53
[3] Patent: WO2018/29604, 2018, A1, . Location in patent: Page/Page column 40

5
[ 67-51-6 ]
[ 696-22-0 ]

Reference： [1] Patent: US4282361, 1981, A,

6
[ 135351-18-7 ]
[ 696-22-0 ]

Reference： [1] Tetrahedron Letters, 2002, vol. 43, # 28, p. 5005 - 5008
[2] Tetrahedron Letters, 2002, vol. 43, # 28, p. 5005 - 5008

7
[ 686-92-0 ]
[ 696-22-0 ]

Reference： [1] Tetrahedron Letters, 2002, vol. 43, # 28, p. 5005 - 5008

8
[ 615-79-2 ]
[ 696-22-0 ]

Reference： [1] Patent: WO2015/50798, 2015, A1,
[2] Tetrahedron Letters, 2017, vol. 58, # 25, p. 2441 - 2444

9
[ 20577-61-1 ]
[ 696-22-0 ]

Reference： [1] Patent: CN105669556, 2016, A,

10
[ 64-17-5 ]
[ 5699-58-1 ]
[ 56542-16-6 ]
[ 696-22-0 ]

Reference： [1] Journal fuer Praktische Chemie (Leipzig), 1930, vol. <2>126, p. 150,165[2] Chemische Berichte, 1928, vol. 61, p. 2405

11
[ 7647-01-0 ]
[ 49664-33-7 ]
[ 696-22-0 ]

Reference： [1] Gazzetta Chimica Italiana, 1945, vol. 75, p. 121,133

[ 696-22-0 ] Synthesis Path-Downstream 1~5

1
[ 696-22-0 ]
[ 80-48-8 ]
[ 5744-56-9 ]

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

2
[ 4027-57-0 ]
[ 696-22-0 ]

Yield	Reaction Conditions	Operation in experiment
20 g	With lithium hydroxide; In tetrahydrofuran; water; at 100℃; for 1h;	Step C 3-methyl-1H-pyrazole-5-carboxylic acid (5c)To a stirred solution of 5b (28 g, 181.8 mmol) in THF (560 mL) was added LiOH (10.04 g, 454.5 mmol) dissolved in water (453 mL). The reaction mixture was heated at 100 C for 1h. After the completion, the reaction mixture was cooled to room temperature. The volatiles were removed under reduced pressure and the crude mass was acidified with citric acid solution. The product was extracted with ethyl acetate and the organic layer was concentrated under reduced pressure to yield 5c (20 g). 1H NMR (300 MHz, DMSO-d6): delta 6.45 (d, J=0.7 Hz, 1H), 2.23 (s, 3H). Molecular Formula: C5H6N2O2; LCMS purity: 98.1%; Expected: 126; Observed: 127 (M+1).
	With water; sodium hydroxide; In ethanol; at 20℃;	To a stirred solution of <strong>[4027-57-0]ethyl 3-methyl-1H-pyrazole-5-carboxylate</strong> (1.0 g, 6.486 mmol, 1.0 eq) in ethanol (10 mL) was added aqueous 1N NaOH solution (51.89 mL, 51.89 mmol, 10 8.0 eq). The reaction mixture was stirred at room temperature for overnight. After completion of the reaction (monitored by TLC), the reaction mixture was cooled to 0 C, neutralized with 1N HCl and evaporated under reduced pressure. The resulting mixture was co-distilled with acetonitrile (50 mL) to obtain the title compound (1.0 g) as a solid, used in next step without further purification. 1H NMR (300 MHz, CDCh): 8 ppm 6.50 (s, lH), 2.31 (s, 3H).

Reference： [1]Chinese Chemical Letters,2012,vol. 23,p. 669 - 672
[2]Patent: WO2015/50798,2015,A1 .Location in patent: Page/Page column 52; 53
[3]Patent: WO2018/29604,2018,A1 .Location in patent: Page/Page column 40

3
[ 376387-68-7 ]
[ 696-22-0 ]

Yield	Reaction Conditions	Operation in experiment
84%	With hydrogenchloride In chloroform; water at 100℃; for 1h;	Deprotectionof t-butyl group in 6 to obtain 3-methyl-1H-pyrazole-5-carboxylicacid (7). In a 50 mlround flask, 0.88 mmol of compound 5were dissolved in 2 ml of chloroform. 20 ml of a 1M solution of HCl were thenadded and the mixture was heated to 100°C for 1 hour. The solution pH wassetted at 5 and the crude product was extracted with ethyl acetate, dried withNa2SO4, and evaporated under reduced pressure. A whitesolid was obtained in 84% yield. MS m/z: Calcd. for C5H6N2O2Na+:149.0321; Found: 148.8.

Reference： [1]Ruatta, Santiago Matías; Murguía, Marcelo César; Ramírez de Arellano, Carmen; Fustero, Santos [Tetrahedron Letters, 2017, vol. 58, # 25, p. 2441 - 2444]

4
[ 696-22-0 ]
[ 1314920-48-3 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1.1: 1,1′-carbonyldiimidazole / acetonitrile / 60 - 70 °C 1.2: 60 - 70 °C 2.1: hydrogenchloride; lithium hydroxide monohydrate / 12 h / 20 °C 3.1: dichlorosulfoxide; N,N-dimethyl-formamide / benzene / 10 h / Reflux
	Multi-step reaction with 3 steps 1.1: 1,1′-carbonyldiimidazole / 1,4-dioxane / 0.25 h / 50 °C 1.2: 0.17 h / 50 °C 2.1: hydrogenchloride; lithium hydroxide monohydrate / 1 h / 20 °C 3.1: trifluoroacetic acid / 3 h / 85 °C

Reference： [1]Hrynyshyn, Yevhenii V.; Tsizorik, Nazar M.; Musiychuk, Anna R.; Bol’but, Andriy V.; Vovk, Mykhailo V. [Chemistry of Heterocyclic Compounds, 2017, vol. 53, # 11, p. 1242 - 1247][Khim. Geterotsikl. Soedin., 2017, vol. 53, # 11, p. 1242 - 1247,6]
[2]Liu, Meihuan; Su, Hui; Cheng, Weiren; Yu, Feifan; Li, Yuanli; Zhou, Wanlin; Zhang, Hui; Sun, Xuan; Zhang, Xiuxiu; Wei, Shiqiang; Liu, Qinghua [Small, 2022, vol. 18, # 27]

5
[ 67-56-1 ]
[ 696-22-0 ]
[ 17827-60-0 ]

Yield	Reaction Conditions	Operation in experiment
68%	With sulfuric acid; In methanol; for 20.0h;Reflux;	To a stirred solution of l-methyl-1H-pyrazole-5-carboxylic acid (58, 1g, 7.9mmol) in methanol (16 mL) was added sulfuric acid (0.42mL, 7.9mmol) and the reaction mixture was refluxed for 20 hours. Volatiles were removed under vacuum and the residue was dissolved with EtOAc. The solution was washed with sat. NaHCO3, brine sequentially, dried over anhydrous sodium sulfate and concentrated to provide the title compound methyl 1-methyl-1H-pyrazole-5- carboxylate (59, 0.76 g, 68% yield) 1H-NMR (CHCl3-d, 400 MHz): δH 3.88 (3H, s), 4.19 (3H, s), 6.83 (1H, d, J = 2.0 Hz), 7.46 (1H, d, J = 2.0 Hz).). MS (m/z): 141.1 [M+H]+.

Reference： [1]Patent: WO2021/242955,2021,A1 .Location in patent: Paragraph 00169

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P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
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P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
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P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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H401	Toxic to aquatic life
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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. 696-22-0 ] {[proInfo.proName]}

Quality Control of [ 696-22-0 ]

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Product Details of [ 696-22-0 ]

Calculated chemistry of [ 696-22-0 ]

Physicochemical Properties

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Water Solubility

Medicinal Chemistry

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Application In Synthesis of [ 696-22-0 ]

[ 696-22-0 ] Synthesis Path-Upstream 1~11

[ 696-22-0 ] Synthesis Path-Downstream 1~5

Related Functional Groups of [ 696-22-0 ]

Carboxylic Acids

Related Parent Nucleus of [ 696-22-0 ]

Pyrazoles

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[ 696-22-0 ]

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[ 696-22-0 ]