CAS RN: 1137451-25-2
3-AMino-1H-indazole-7-carbonitrile
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- Product code: starshine_CAS1137451-25-2
- Purity/Analytical Methods: >99.0%
1137451-25-2 / 3-amino-1H-indazole-7-carbonitrile
3-Amino-1H-indazole-7-carbonitrile | DTXSID50635947 | RefChem:276317
Basic Information
CAS
1137451-25-2
Multi CAS
No
Molecular Formula
C8H6N4
Molecular Weight
158.160000
Exact Mass
158.059246
SMILES
C1=CC(=C2C(=C1)C(=NN2)N)C#N
InChI
InChI=1S/C8H6N4/c9-4-5-2-1-3-6-7(5)11-12-8(6)10/h1-3H,(H3,10,11,12)
InChIKey
YXHCJGVHKGTEFH-UHFFFAOYSA-N
Synonyms
3-Amino-1H-indazole-7-carbonitrile
DTXSID50635947
RefChem:276317
DTXCID60586698
MFCD00121127
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
H-bond acceptors
3
H-bond donors
2
Molar refractivity
45.22
TPSA
78.49
LogP / Solubility
WLOGP
1.02
MLOGP
0.89
XLogP3
0.9
Consensus LogP
0.94
Log S (ESOL)
-2.02
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.59
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.53
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)
-2.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
