CAS RN: 851776-29-9
1,4,5,6-TETRAHYDRO-CYCLOPENTAPYRAZOLE-3-CARBONITRILE
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- Product code: starshine_CAS851776-29-9
- Purity/Analytical Methods: >99.0%
851776-29-9 / 1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonitrile
Basic Information
CAS
851776-29-9
Multi CAS
No
Molecular Formula
C7H7N3
Molecular Weight
133.150000
Exact Mass
133.063997
InChI
InChI=1S/C7H7N3/c8-4-7-5-2-1-3-6(5)9-10-7/h1-3H2,(H,9,10)
InChIKey
OEYYFSWAMQIPCS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.43
H-bond acceptors
2
H-bond donors
1
Molar refractivity
35.33
TPSA
52.47
LogP / Solubility
WLOGP
0.77
MLOGP
0.67
XLogP3
1
Consensus LogP
0.81
Log S (ESOL)
-1.52
Class (ESOL)
Soluble
Log S (Ali)
-1.21
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.16
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)
-2.99
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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