CAS RN: 792952-99-9
1H-Pyrazole-4-carbonitrile,5-amino-1-(2,6-dimethylphenyl)-(9CI)
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS792952-99-9
- Purity/Analytical Methods: >99.0%
792952-99-9 / 5-amino-1-(2,6-dimethylphenyl)pyrazole-4-carbonitrile
Basic Information
CAS
792952-99-9
Multi CAS
No
Molecular Formula
C12H12N4
Molecular Weight
212.250000
Exact Mass
212.106196
InChI
InChI=1S/C12H12N4/c1-8-4-3-5-9(2)11(8)16-12(14)10(6-13)7-15-16/h3-5,7H,14H2,1-2H3
InChIKey
FPVIDOYHNCLVCH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
62.17
TPSA
67.63
LogP / Solubility
WLOGP
1.94
MLOGP
1.71
XLogP3
2.5
Consensus LogP
2.05
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.7
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.77
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.64
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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