4-[[(5-amino-1H-indazol-6-yl)amino]methyl]benzonitrile

C15H13N5 — CID 107489977

IUPAC4-[[(5-amino-1H-indazol-6-yl)amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNc2cc3[nH]ncc3cc2N)cc1
InChIInChI=1S/C15H13N5/c16-7-10-1-3-11(4-2-10)8-18-15-6-14-12(5-13(15)17)9-19-20-14/h1-6,9,18H,8,17H2,(H,19,20)
InChIKeyOPXSZTKYGOAGCR-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.63
Rot. Bonds3

About 4-[[(5-amino-1H-indazol-6-yl)amino]methyl]benzonitrile

4-[[(5-amino-1H-indazol-6-yl)amino]methyl]benzonitrile (PubChem CID 107489977) has the molecular formula C15H13N5 and a molecular weight of 263.30 g/mol. Its IUPAC name is 4-[[(5-amino-1H-indazol-6-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(5-amino-1H-indazol-6-yl)amino]methyl]benzonitrile
PubChem CID107489977
Molecular FormulaC15H13N5
Molecular Weight263.30 g/mol
Exact Mass263.12
IUPAC Name4-[[(5-amino-1H-indazol-6-yl)amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNc2cc3[nH]ncc3cc2N)cc1
InChIInChI=1S/C15H13N5/c16-7-10-1-3-11(4-2-10)8-18-15-6-14-12(5-13(15)17)9-19-20-14/h1-6,9,18H,8,17H2,(H,19,20)
InChIKeyOPXSZTKYGOAGCR-UHFFFAOYSA-N
XLogP2.63
TPSA90.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5-amino-1H-indazol-6-yl)amino]methyl]benzonitrile?
The IUPAC name of 4-[[(5-amino-1H-indazol-6-yl)amino]methyl]benzonitrile (CID 107489977) is 4-[[(5-amino-1H-indazol-6-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[(5-amino-1H-indazol-6-yl)amino]methyl]benzonitrile?
The canonical SMILES for 4-[[(5-amino-1H-indazol-6-yl)amino]methyl]benzonitrile is N#Cc1ccc(CNc2cc3[nH]ncc3cc2N)cc1.
What is the InChIKey of 4-[[(5-amino-1H-indazol-6-yl)amino]methyl]benzonitrile?
The InChIKey is OPXSZTKYGOAGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5/c16-7-10-1-3-11(4-2-10)8-18-15-6-14-12(5-13(15)17)9-19-20-14/h1-6,9,18H,8,17H2,(H,19,20).
What are the key properties of 4-[[(5-amino-1H-indazol-6-yl)amino]methyl]benzonitrile?
4-[[(5-amino-1H-indazol-6-yl)amino]methyl]benzonitrile has a molecular weight of 263.30 g/mol, XLogP of 2.63, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-amino-1H-indazol-6-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 107489977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).