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CAS 129768-24-7 1H-Pyrazole-5-carbonyl chloride, 1-methyl-3-(trifluoromethyl)- (9CI) molecular structure lightbox
CAS RN: 129768-24-7

1H-Pyrazole-5-carbonyl chloride, 1-methyl-3-(trifluoromethyl)- (9CI)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250312 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS129768-24-7
  • Purity/Analytical Methods: >99.0%
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129768-24-7 / 1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl chloride

Standard CAS: 129768-24-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
129768-24-7
Multi CAS
No
Molecular Formula
C6H4ClF3N2O
Molecular Weight
212.560000
Exact Mass
211.996425
SMILES
CN1C(=CC(=N1)C(F)(F)F)C(=O)Cl
InChI
InChI=1S/C6H4ClF3N2O/c1-12-3(5(7)13)2-4(11-12)6(8,9)10/h2H,1H3
InChIKey
PLGFQFMBCLCVRB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
38.39
TPSA
34.89

LogP / Solubility

WLOGP
1.82
MLOGP
1.6
XLogP3
2
Consensus LogP
1.81
Log S (ESOL)
-2.52
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.62
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.67
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
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)
-2.73

Drug-likeness / Medicinal Chemistry

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

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