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CAS 1216080-22-6 1-Isopropyl-1H-pyrazole-4-carbonitrile molecular structure lightbox
CAS RN: 1216080-22-6

1-Isopropyl-1H-pyrazole-4-carbonitrile

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260427 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1216080-22-6
  • Purity/Analytical Methods: >99.0%
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1216080-22-6 / 1-propan-2-ylpyrazole-4-carbonitrile

Standard CAS: 1216080-22-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1216080-22-6
Multi CAS
No
Molecular Formula
C7H9N3
Molecular Weight
135.170000
Exact Mass
135.079647
SMILES
CC(C)N1C=C(C=N1)C#N
InChI
InChI=1S/C7H9N3/c1-6(2)10-5-7(3-8)4-9-10/h4-6H,1-2H3
InChIKey
WQQVHEXKLISGJO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.43
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
37.33
TPSA
41.61

LogP / Solubility

WLOGP
1.34
MLOGP
1.17
XLogP3
0.7
Consensus LogP
1.07
Log S (ESOL)
-1.82
Class (ESOL)
Soluble
Log S (Ali)
-1.63
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.77
Class (SILICOS-IT)
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)
-2.6

Drug-likeness / Medicinal Chemistry

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

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