4-[(6-aminoindazol-1-yl)methyl]-3-methylbenzonitrile

C16H14N4 — CID 114480887

IUPAC4-[(6-aminoindazol-1-yl)methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1Cn1ncc2ccc(N)cc21
InChIInChI=1S/C16H14N4/c1-11-6-12(8-17)2-3-14(11)10-20-16-7-15(18)5-4-13(16)9-19-20/h2-7,9H,10,18H2,1H3
InChIKeyNCQCOMIPZUBIDT-UHFFFAOYSA-N
MW262.32 g/mol
LogP2.85
Rot. Bonds2

About 4-[(6-aminoindazol-1-yl)methyl]-3-methylbenzonitrile

4-[(6-aminoindazol-1-yl)methyl]-3-methylbenzonitrile (PubChem CID 114480887) has the molecular formula C16H14N4 and a molecular weight of 262.32 g/mol. Its IUPAC name is 4-[(6-aminoindazol-1-yl)methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(6-aminoindazol-1-yl)methyl]-3-methylbenzonitrile
PubChem CID114480887
Molecular FormulaC16H14N4
Molecular Weight262.32 g/mol
Exact Mass262.12
IUPAC Name4-[(6-aminoindazol-1-yl)methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1Cn1ncc2ccc(N)cc21
InChIInChI=1S/C16H14N4/c1-11-6-12(8-17)2-3-14(11)10-20-16-7-15(18)5-4-13(16)9-19-20/h2-7,9H,10,18H2,1H3
InChIKeyNCQCOMIPZUBIDT-UHFFFAOYSA-N
XLogP2.85
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 52.85
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]-3-methylbenzonitrile 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]-3-methylbenzonitrile?
The IUPAC name of 4-[(6-aminoindazol-1-yl)methyl]-3-methylbenzonitrile (CID 114480887) is 4-[(6-aminoindazol-1-yl)methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(6-aminoindazol-1-yl)methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[(6-aminoindazol-1-yl)methyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1Cn1ncc2ccc(N)cc21.
What is the InChIKey of 4-[(6-aminoindazol-1-yl)methyl]-3-methylbenzonitrile?
The InChIKey is NCQCOMIPZUBIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4/c1-11-6-12(8-17)2-3-14(11)10-20-16-7-15(18)5-4-13(16)9-19-20/h2-7,9H,10,18H2,1H3.
What are the key properties of 4-[(6-aminoindazol-1-yl)methyl]-3-methylbenzonitrile?
4-[(6-aminoindazol-1-yl)methyl]-3-methylbenzonitrile has a molecular weight of 262.32 g/mol, XLogP of 2.85, 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]-3-methylbenzonitrile is sourced from PubChem (CID 114480887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).