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CAS 2232877-36-8 tert-Butyl 4-(difluoromethyl)-1H-pyrazole-1-carboxylate molecular structure lightbox
CAS RN: 2232877-36-8

tert-Butyl 4-(difluoromethyl)-1H-pyrazole-1-carboxylate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250704 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: LINB898338
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2232877-36-8 / tert-butyl 4-(difluoromethyl)pyrazole-1-carboxylate

Standard CAS: 2232877-36-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2232877-36-8
Multi CAS
No
Molecular Formula
C9H12F2N2O2
Molecular Weight
218.200000
Exact Mass
218.086684
SMILES
CC(C)(C)OC(=O)N1C=C(C=N1)C(F)F
InChI
InChI=1S/C9H12F2N2O2/c1-9(2,3)15-8(14)13-5-6(4-12-13)7(10)11/h4-5,7H,1-3H3
InChIKey
DZVJRCYRTLBXER-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
5
Fraction Csp3
0.56
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
48.82
TPSA
44.12

LogP / Solubility

WLOGP
2.6
MLOGP
2.29
XLogP3
2.1
Consensus LogP
2.33
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.36
Class (SILICOS-IT)
Poorly 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)
-2.2

Drug-likeness / Medicinal Chemistry

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

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