ISDA: 9M97

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1ENB

IUPAC Name: 4-(pyrazol-1-ylmethyl)aniline

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Cn2cccn2)cc1

InChI: InChI=1S/C10H10N2/c1-2-5-10(6-3-1)9-12-8-4-7-11-12/h1-8H,9H2

InChI Key: AKQAJYLKBCWJBV-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C10 H11 N3

Molecular weight: 173.214

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 13

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-(pyrazol-1-ylmethyl)aniline

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C10H11N3/c11-10-4-2-9(3-5-10)8-13-7-1-6-12-13/h1-7H,8,11H2
InChIKey	InChI	1.06	ISRYTHBRUSOVAB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1ccc(Cn2cccn2)cc1
SMILES	CACTVS	3.385	Nc1ccc(Cn2cccn2)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cnn(c1)Cc2ccc(cc2)N
SMILES	OpenEye OEToolkits	2.0.7	c1cnn(c1)Cc2ccc(cc2)N

Chemical Database Mapping