4-[(6-aminoindazol-1-yl)methyl]benzonitrile

C15H12N4 — CID 22693472

IUPAC4-[(6-aminoindazol-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cn2ncc3ccc(N)cc32)cc1
InChIInChI=1S/C15H12N4/c16-8-11-1-3-12(4-2-11)10-19-15-7-14(17)6-5-13(15)9-18-19/h1-7,9H,10,17H2
InChIKeyDBSVJTKKZPRCAA-UHFFFAOYSA-N
MW248.29 g/mol
LogP2.54
Rot. Bonds2

About 4-[(6-aminoindazol-1-yl)methyl]benzonitrile

4-[(6-aminoindazol-1-yl)methyl]benzonitrile (PubChem CID 22693472) has the molecular formula C15H12N4 and a molecular weight of 248.29 g/mol. Its IUPAC name is 4-[(6-aminoindazol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(6-aminoindazol-1-yl)methyl]benzonitrile
PubChem CID22693472
Molecular FormulaC15H12N4
Molecular Weight248.29 g/mol
Exact Mass248.11
IUPAC Name4-[(6-aminoindazol-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cn2ncc3ccc(N)cc32)cc1
InChIInChI=1S/C15H12N4/c16-8-11-1-3-12(4-2-11)10-19-15-7-14(17)6-5-13(15)9-18-19/h1-7,9H,10,17H2
InChIKeyDBSVJTKKZPRCAA-UHFFFAOYSA-N
XLogP2.54
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[(6-aminoindazol-1-yl)methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(6-aminoindazol-1-yl)methyl]benzonitrile?
The IUPAC name of 4-[(6-aminoindazol-1-yl)methyl]benzonitrile (CID 22693472) is 4-[(6-aminoindazol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(6-aminoindazol-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(6-aminoindazol-1-yl)methyl]benzonitrile is N#Cc1ccc(Cn2ncc3ccc(N)cc32)cc1.
What is the InChIKey of 4-[(6-aminoindazol-1-yl)methyl]benzonitrile?
The InChIKey is DBSVJTKKZPRCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4/c16-8-11-1-3-12(4-2-11)10-19-15-7-14(17)6-5-13(15)9-18-19/h1-7,9H,10,17H2.
What are the key properties of 4-[(6-aminoindazol-1-yl)methyl]benzonitrile?
4-[(6-aminoindazol-1-yl)methyl]benzonitrile has a molecular weight of 248.29 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-aminoindazol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 22693472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).