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CAS 1001665-65-1 Ethyl5-amino-4-cyano-1-(4-fluorophenyl)pyrazole-3-carboxylate molecular structure lightbox
CAS RN: 1001665-65-1

Ethyl5-amino-4-cyano-1-(4-fluorophenyl)pyrazole-3-carboxylate

  • Product code: SSC-000569
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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: 5g
  • Available purity: ＞97%
  • 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 1001665-65-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Beijing Inquiry

1001665-65-1 / ethyl 5-amino-4-cyano-1-(4-fluorophenyl)pyrazole-3-carboxylate

Ethyl 5-amino-4-cyano-1-(4-fluorophenyl)-1H-pyrazole-3-carboxylate | ETHYL 5-AMINO-4-CYANO-1-(4-FLUOROPHENYL)PYRAZOLE-3-CARBOXYLATE | MFCD09835734

Standard CAS: 1001665-65-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1001665-65-1
Multi CAS
Yes
Molecular Formula
C13H11FN4O2
Molecular Weight
274.250000
Exact Mass
274.086604
SMILES
CCOC(=O)C1=NN(C(=C1C#N)N)C2=CC=C(C=C2)F
InChI
InChI=1S/C13H11FN4O2/c1-2-20-13(19)11-10(7-15)12(16)18(17-11)9-5-3-8(14)4-6-9/h3-6H,2,16H2,1H3
InChIKey
UUTVXASIJAMACY-UHFFFAOYSA-N
Synonyms
Ethyl 5-amino-4-cyano-1-(4-fluorophenyl)-1H-pyrazole-3-carboxylate ETHYL 5-AMINO-4-CYANO-1-(4-FLUOROPHENYL)PYRAZOLE-3-CARBOXYLATE MFCD09835734 C13H11FN4O2 1H-Pyrazole-3-carboxylic acid, 5-amino-4-cyano-1-(4-fluorophenyl)-, ethyl ester

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
11
Fraction Csp3
0.15
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
1
Molar refractivity
68.61
TPSA
93.93

LogP / Solubility

WLOGP
1.64
MLOGP
1.45
XLogP3
2.5
Consensus LogP
1.86
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.99
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.17
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.23

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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