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CAS 1006447-74-0 5-{[4-Bromo-3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]methyl}furan-2-carboxylic acid molecular structure lightbox
CAS RN: 1006447-74-0

5-{[4-Bromo-3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]methyl}furan-2-carboxylic acid

  • Product code: SSC-001286
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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: 0.25g
  • 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 1006447-74-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞95% 0 Out of Stock Hong Kong Inquiry

1006447-74-0 / 5-[[4-bromo-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]furan-2-carboxylic acid

5-{[4-BROMO-3,5-BIS(DIFLUOROMETHYL)-1H-PYRAZOL-1-YL]METHYL}-2-FUROIC ACID | 5-((4-Bromo-3,5-bis(difluoromethyl)-1H-pyrazol-1-yl)methyl)furan-2-carboxylic acid | C11H7BrF4N2O3

Standard CAS: 1006447-74-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1006447-74-0
Multi CAS
No
Molecular Formula
C11H7BrF4N2O3
Molecular Weight
371.080000
Exact Mass
369.957620
SMILES
C1=C(OC(=C1)C(=O)O)CN2C(=C(C(=N2)C(F)F)Br)C(F)F
InChI
InChI=1S/C11H7BrF4N2O3/c12-6-7(9(13)14)17-18(8(6)10(15)16)3-4-1-2-5(21-4)11(19)20/h1-2,9-10H,3H2,(H,19,20)
InChIKey
PXTASGOSXCNATR-UHFFFAOYSA-N
Synonyms
5-{[4-BROMO-3,5-BIS(DIFLUOROMETHYL)-1H-PYRAZOL-1-YL]METHYL}-2-FUROIC ACID 5-((4-Bromo-3,5-bis(difluoromethyl)-1H-pyrazol-1-yl)methyl)furan-2-carboxylic acid C11H7BrF4N2O3 5-([4-Bromo-3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]methyl)-2-furoic acid 5-{[4-bromo-3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]methyl}furan-2-carboxylic acid

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
10
Fraction Csp3
0.27
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
64.61
TPSA
68.26

LogP / Solubility

WLOGP
3.86
MLOGP
3.42
XLogP3
2.8
Consensus LogP
3.36
Log S (ESOL)
-4.6
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.88
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
Yes
Log Kp (skin permeation)
-2.24

Drug-likeness / Medicinal Chemistry

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

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