Home Cart Sign in  
Chemical Structure| 1082066-00-9 Chemical Structure| 1082066-00-9

Structure of 1082066-00-9

Chemical Structure| 1082066-00-9

*Storage: {[sel_prStorage]}

*Shipping: {[sel_prShipping]}

,{[proInfo.pro_purity]}

4.5 *For Research Use Only !

{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]} Purity: {[proInfo.pro_purity]}

Change View

Size Price VIP Price

US Stock

Global Stock

In Stock
{[ item.pr_size ]} Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price, item.vip_usd) ]}

US Stock: ship in 0-1 business day
Global Stock: ship in 5-7 days

  • {[ item.pr_size ]}

In Stock

- +

Please Login or Create an Account to: See VIP prices and availability

US Stock: ship in 0-1 business day
Global Stock: ship in 2 weeks

  • 1-2 Day Shipping
  • High Quality
  • Technical Support
Product Citations

Alternative Products

Product Details of [ 1082066-00-9 ]

CAS No. :1082066-00-9
Formula : C7H8N2O
M.W : 136.15
SMILES Code : O=CC1=CN(C2CC2)N=C1
MDL No. :MFCD19687735
InChI Key :KHABDBBXXQVOHP-UHFFFAOYSA-N
Pubchem ID :57416914

Safety of [ 1082066-00-9 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302-H319
Precautionary Statements:P305+P351+P338

Computational Chemistry of [ 1082066-00-9 ] Show Less

Physicochemical Properties

Num. heavy atoms 10
Num. arom. heavy atoms 5
Fraction Csp3 0.43
Num. rotatable bonds 2
Num. H-bond acceptors 2.0
Num. H-bond donors 0.0
Molar Refractivity 36.38
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

34.89 Ų

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

1.41
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

0.15
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

0.97
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

0.1
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

1.07
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

0.74

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-1.02
Solubility 13.1 mg/ml ; 0.0962 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Very soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-0.44
Solubility 49.5 mg/ml ; 0.363 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Very soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-0.93
Solubility 16.1 mg/ml ; 0.118 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

Yes
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

No
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-7.02 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

1.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

1.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

No; 1 violation:MW<1.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

1.35

Application In Synthesis of [ 1082066-00-9 ]

* 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.

  • Downstream synthetic route of [ 1082066-00-9 ]

[ 1082066-00-9 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 4333-56-6 ]
  • [ 35344-95-7 ]
  • [ 1082066-00-9 ]
YieldReaction ConditionsOperation in experiment
8.82% With potassium carbonate; In N,N-dimethyl-formamide; at 110℃; for 16h;Sealed tube; To the stirred solution of lH-<strong>[35344-95-7]pyrazole-4-carbaldehyde</strong> 19-4 (200 mg, 2.08 mmol) in DMF (2 ml) in a sealed tube were added potassium carbonate (719.19 mg, 5.20 mmol, 314.06 uL) and bromocyclopropane 19-5 (251.80 mg, 2.08 mmol, 166.76 uL). The reaction mixture was heated at H0C for 16 hours and then cooled to room temperature, diluted with ethyl acetate, washed with water, brine, dried over sodium sulfate and concentrated under reduced pressure. The crude material was purified by column chromatography to afford l-cyclopropylpyrazole-4-carbafdehyde 19-6 (25 mg, 183.62 umol, 8.82% yield) as gum. NMR (400 MHz, DMSO-d6) d 9.75 (s, 1H), 8.53 (s, 1H), 7.95 (s, 1 1 1 ), 3.86-3.82 (m, 1 1 1 ), 1. 10-1.08 (m, 2) 1 ).. 1.03-0.98 (m, 21 1).
With potassium carbonate; In N,N-dimethyl-formamide; at 130℃; for 18h; Preparation 54: 1 -Cyclopropyl- 1 H-<strong>[35344-95-7]pyrazole-4-carbaldehyde</strong>Dissolve lH-<strong>[35344-95-7]pyrazole-4-carboxaldehyde</strong> in N,N-dimethylformamide (1.9 mL). Add potassium carbonate (0.539 g, 3.90 mmol) and cyclopropylbromide (0.346 g, 2.86 mmol). Heat in a pressure tube to 130 0C for 18 hr. Cool to ambient temperature and add DCM and water. Separate layers and extract water layer 3 times with DCM. Wash combined DCM layers with brine, dry (magnesium sulfate), filter, and concentrated to give the free base of the title preparation. GC-MS: m/z = 136 [M+].
 

Historical Records

Technical Information

Categories

Related Functional Groups of
[ 1082066-00-9 ]

Aldehydes

Chemical Structure| 313735-67-0

A189763 [313735-67-0]

1-Isopropyl-1H-pyrazole-4-carbaldehyde

Similarity: 0.93

Chemical Structure| 473249-36-4

A244131 [473249-36-4]

1-Propyl-1H-pyrazole-4-carbaldehyde

Similarity: 0.93

Chemical Structure| 1006333-32-9

A152904 [1006333-32-9]

1-Isobutyl-1H-pyrazole-4-carbaldehyde

Similarity: 0.89

Chemical Structure| 304903-10-4

A113704 [304903-10-4]

1-Ethyl-1H-pyrazole-4-carbaldehyde

Similarity: 0.87

Chemical Structure| 63874-95-3

A112454 [63874-95-3]

1-Benzyl-1H-pyrazole-4-carbaldehyde

Similarity: 0.77

Related Parent Nucleus of
[ 1082066-00-9 ]

Pyrazoles

Chemical Structure| 313735-67-0

A189763 [313735-67-0]

1-Isopropyl-1H-pyrazole-4-carbaldehyde

Similarity: 0.93

Chemical Structure| 473249-36-4

A244131 [473249-36-4]

1-Propyl-1H-pyrazole-4-carbaldehyde

Similarity: 0.93

Chemical Structure| 1006333-32-9

A152904 [1006333-32-9]

1-Isobutyl-1H-pyrazole-4-carbaldehyde

Similarity: 0.89

Chemical Structure| 304903-10-4

A113704 [304903-10-4]

1-Ethyl-1H-pyrazole-4-carbaldehyde

Similarity: 0.87

Chemical Structure| 1151814-36-6

A182016 [1151814-36-6]

1-Cyclopropyl-1H-pyrazole

Similarity: 0.78