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CAS 1170596-40-3 methyl 1-(2,2-difluoroethyl)-1H-pyrazole-3-carboxylate molecular structure lightbox
CAS RN: 1170596-40-3

methyl 1-(2,2-difluoroethyl)-1H-pyrazole-3-carboxylate

  • Product code: SSC-016883
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1170596-40-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shanghai Inquiry

1170596-40-3 / methyl 1-(2,2-difluoroethyl)pyrazole-3-carboxylate

methyl 1-(2,2-difluoroethyl)-1H-pyrazole-3-carboxylate | methyl 1-(2,2-difluoroethyl)pyrazole-3-carboxylate | MFCD09473365

Standard CAS: 1170596-40-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1170596-40-3
Multi CAS
No
Molecular Formula
C7H8F2N2O2
Molecular Weight
190.150000
Exact Mass
190.055384
SMILES
COC(=O)C1=NN(C=C1)CC(F)F
InChI
InChI=1S/C7H8F2N2O2/c1-13-7(12)5-2-3-11(10-5)4-6(8)9/h2-3,6H,4H2,1H3
InChIKey
BOEJRAKDICKLMG-UHFFFAOYSA-N
Synonyms
methyl 1-(2,2-difluoroethyl)-1H-pyrazole-3-carboxylate methyl 1-(2,2-difluoroethyl)pyrazole-3-carboxylate MFCD09473365 methyl1-(2,2-difluoroethyl)-1H-pyrazole-3-carboxylate SCHEMBL15897960

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.43
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
39.57
TPSA
44.12

LogP / Solubility

WLOGP
0.93
MLOGP
0.82
XLogP3
1.2
Consensus LogP
0.98
Log S (ESOL)
-1.69
Class (ESOL)
Soluble
Log S (Ali)
-1.79
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.03
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.22

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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