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CAS 957514-16-8 5-(4-FLUORO-PHENYL)-1-METHYL-1H-PYRAZOLE-3-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 957514-16-8

5-(4-FLUORO-PHENYL)-1-METHYL-1H-PYRAZOLE-3-CARBOXYLIC ACID

  • Product code: SSC-211425
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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 957514-16-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

957514-16-8 / 5-(4-fluorophenyl)-1-methylpyrazole-3-carboxylic acid

Standard CAS: 957514-16-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
957514-16-8
Multi CAS
No
Molecular Formula
C11FH9N2O2
Molecular Weight
220.200000
Exact Mass
220.064806
InChI
InChI=1S/C11H9FN2O2/c1-14-10(6-9(13-14)11(15)16)7-2-4-8(12)5-3-7/h2-6H,1H3,(H,15,16)
InChIKey
ODPKQFCBBUCKGS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.56
TPSA
55.12

LogP / Solubility

WLOGP
1.92
MLOGP
1.7
XLogP3
1.9
Consensus LogP
1.84
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.76
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.93
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.7

Drug-likeness / Medicinal Chemistry

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

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