ISDA: 9ID6

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I20

IUPAC Name: 2-(pyridin-4-ylmethyl)pyrazol-3-amine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cnn(Cc2ccncc2)c1

InChI: InChI=1S/C9H9N3/c1-4-11-12(7-1)8-9-2-5-10-6-3-9/h1-7H,8H2

InChI Key: RWZOGWBXJGNXIU-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C9 H10 N4

Molecular weight: 174.202

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 13

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-(pyridin-4-ylmethyl)pyrazol-3-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C9H10N4/c10-9-3-6-12-13(9)7-8-1-4-11-5-2-8/h1-6H,7,10H2
InChIKey	InChI	1.06	LSXHCDYKHFLGAE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1ccnn1Cc2ccncc2
SMILES	CACTVS	3.385	Nc1ccnn1Cc2ccncc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cnccc1Cn2c(ccn2)N
SMILES	OpenEye OEToolkits	2.0.7	c1cnccc1Cn2c(ccn2)N

Chemical Database Mapping