ISDA: 9QS2

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I9X

IUPAC Name: 1-methyl-~{N}-(pyridin-2-ylmethyl)pyrazole-4-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCc1ccccn1)c1cn[nH]c1

InChI: InChI=1S/C10H10N4O/c15-10(8-5-13-14-6-8)12-7-9-3-1-2-4-11-9/h1-6H,7H2,(H,12,15)(H,13,14)

InChI Key: KSIZWDRGHYQDIF-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C11 H12 N4 O

Molecular weight: 216.239

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1-methyl-~{N}-(pyridin-2-ylmethyl)pyrazole-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C11H12N4O/c1-15-8-9(6-14-15)11(16)13-7-10-4-2-3-5-12-10/h2-6,8H,7H2,1H3,(H,13,16)
InChIKey	InChI	1.06	GRJJGBDCRGEUTG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cc(cn1)C(=O)NCc2ccccn2
SMILES	CACTVS	3.385	Cn1cc(cn1)C(=O)NCc2ccccn2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1cc(cn1)C(=O)NCc2ccccn2
SMILES	OpenEye OEToolkits	2.0.7	Cn1cc(cn1)C(=O)NCc2ccccn2

Chemical Database Mapping