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CAS 1158627-31-6 5-(3-fluoro-4-methoxyphenyl)-1H-pyrazole molecular structure lightbox
CAS RN: 1158627-31-6

5-(3-fluoro-4-methoxyphenyl)-1H-pyrazole

  • Product code: SSC-015609
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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 1158627-31-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1158627-31-6 / 5-(3-fluoro-4-methoxyphenyl)-1H-pyrazole

5-(3-fluoro-4-methoxyphenyl)-1H-pyrazole | 3-(3-fluoro-4-methoxyphenyl)-1H-pyrazole | MFCD19706949

Standard CAS: 1158627-31-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1158627-31-6
Multi CAS
No
Molecular Formula
C10H9FN2O
Molecular Weight
192.190000
Exact Mass
192.069891
SMILES
COC1=C(C=C(C=C1)C2=CC=NN2)F
InChI
InChI=1S/C10H9FN2O/c1-14-10-3-2-7(6-8(10)11)9-4-5-12-13-9/h2-6H,1H3,(H,12,13)
InChIKey
ADNIOGXUTOPEOW-UHFFFAOYSA-N
Synonyms
5-(3-fluoro-4-methoxyphenyl)-1H-pyrazole 3-(3-fluoro-4-methoxyphenyl)-1H-pyrazole MFCD19706949 5-(3-fluoro-4-methoxy-phenyl)-1H-pyrazole SCHEMBL12096338

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
11
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
50.53
TPSA
37.91

LogP / Solubility

WLOGP
2.22
MLOGP
1.96
XLogP3
1.9
Consensus LogP
2.03
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3
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)
-2.31

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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