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CAS 1951411-54-3 [3-(difluoromethyl)-1-methyl-pyrazol-4-yl]boronic acid molecular structure lightbox
CAS RN: 1951411-54-3

[3-(difluoromethyl)-1-methyl-pyrazol-4-yl]boronic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260313 100mg / 250mg / 500mg Out of stock 1 business days Inquiry
  • Product code: starshine_CAS1951411-54-3
  • Purity/Analytical Methods: >99.0%
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1951411-54-3 / [3-(difluoromethyl)-1-methylpyrazol-4-yl]boronic acid

Standard CAS: 1951411-54-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1951411-54-3
Multi CAS
No
Molecular Formula
C5H7BF2N2O2
Molecular Weight
175.930000
Exact Mass
176.056864
SMILES
B(C1=CN(N=C1C(F)F)C)(O)O
InChI
InChI=1S/C5H7BF2N2O2/c1-10-2-3(6(11)12)4(9-10)5(7)8/h2,5,11-12H,1H3
InChIKey
FLANCYNWWFHCAO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
37.99
TPSA
58.28

LogP / Solubility

WLOGP
-0.96
MLOGP
-0.85
XLogP3
-0.96
Consensus LogP
-0.92
Log S (ESOL)
-0.5
Class (ESOL)
Very soluble
Log S (Ali)
-0.31
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.24
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.48

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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