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CAS 108446-72-6 3-[3-(4-FLUORO-PHENYL)-1-PHENYL-1H-PYRAZOL-4-YL]-ACRYLIC ACID molecular structure lightbox
CAS RN: 108446-72-6

3-[3-(4-FLUORO-PHENYL)-1-PHENYL-1H-PYRAZOL-4-YL]-ACRYLIC ACID

  • Product code: SSC-009765
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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 108446-72-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

108446-72-6 / (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid

(2E)-3-[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]prop-2-enoic acid | 3-[3-(4-Fluoro-phenyl)-1-phenyl-1H-pyrazol-4-yl]-acrylic acid | 3-(3-(4-Fluorophenyl)-1-phenyl-1H-pyrazol-4-yl)acrylic acid

Standard CAS: 108446-72-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
108446-72-6
Multi CAS
Yes
Molecular Formula
C18H13FN2O2
Molecular Weight
308.300000
Exact Mass
308.096106
SMILES
C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)F)/C=C/C(=O)O
InChI
InChI=1S/C18H13FN2O2/c19-15-9-6-13(7-10-15)18-14(8-11-17(22)23)12-21(20-18)16-4-2-1-3-5-16/h1-12H,(H,22,23)/b11-8+
InChIKey
AYWXEYLKLHHKTH-DHZHZOJOSA-N
Synonyms
(2E)-3-[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]prop-2-enoic acid 3-[3-(4-Fluoro-phenyl)-1-phenyl-1H-pyrazol-4-yl]-acrylic acid 3-(3-(4-Fluorophenyl)-1-phenyl-1H-pyrazol-4-yl)acrylic acid (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid (E)-3-(3-(4-Fluorophenyl)-1-phenyl-1H-pyrazol-4-yl)acrylic acid

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
17
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
85.63
TPSA
55.12

LogP / Solubility

WLOGP
3.78
MLOGP
3.34
XLogP3
3.6
Consensus LogP
3.57
Log S (ESOL)
-4.41
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.81
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.28
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.92

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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