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CAS 1046468-64-7 5-(4-DIFLUOROMETHOXY-PHENYL)-1 H-PYRAZOLE-3-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 1046468-64-7

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

  • Product code: SSC-006403
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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 1046468-64-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1046468-64-7 / 3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carboxylic acid

5-[4-(difluoromethoxy)phenyl]-1H-pyrazole-3-carboxylic acid | 5-(4-(Difluoromethoxy)phenyl)-1H-pyrazole-3-carboxylic acid | MFCD06740560

Standard CAS: 1046468-64-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1046468-64-7
Multi CAS
Yes
Molecular Formula
C11H8F2N2O3
Molecular Weight
254.190000
Exact Mass
254.050298
SMILES
C1=CC(=CC=C1C2=NNC(=C2)C(=O)O)OC(F)F
InChI
InChI=1S/C11H8F2N2O3/c12-11(13)18-7-3-1-6(2-4-7)8-5-9(10(16)17)15-14-8/h1-5,11H,(H,14,15)(H,16,17)
InChIKey
CKFAFNXHYMSWCD-UHFFFAOYSA-N
Synonyms
5-[4-(difluoromethoxy)phenyl]-1H-pyrazole-3-carboxylic acid 5-(4-(Difluoromethoxy)phenyl)-1H-pyrazole-3-carboxylic acid MFCD06740560 3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carboxylic acid 5-(4-Difluoromethoxy-phenyl)-1H-pyrazole-3-carboxylic acid

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.09
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
57.62
TPSA
75.21

LogP / Solubility

WLOGP
2.38
MLOGP
2.1
XLogP3
2.7
Consensus LogP
2.39
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.36
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.76
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.58

Drug-likeness / Medicinal Chemistry

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

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