ISDA: 9W4K

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EU8

IUPAC Name: 3-(3-methoxyphenyl)-~{N}-[(3-methoxyphenyl)methyl]-1~{H}-pyrazole-5-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCc1ccccc1)c1cc(-c2ccccc2)n[nH]1

InChI: InChI=1S/C17H15N3O/c21-17(18-12-13-7-3-1-4-8-13)16-11-15(19-20-16)14-9-5-2-6-10-14/h1-11H,12H2,(H,18,21)(H,19,20)

InChI Key: GJROJSCDXALQLU-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C19 H19 N3 O3

Molecular weight: 337.372

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 8

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	3-(3-methoxyphenyl)-~{N}-[(3-methoxyphenyl)methyl]-1~{H}-pyrazole-5-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H19N3O3/c1-24-15-7-3-5-13(9-15)12-20-19(23)18-11-17(21-22-18)14-6-4-8-16(10-14)25-2/h3-11H,12H2,1-2H3,(H,20,23)(H,21,22)
InChIKey	InChI	1.06	JSKNOZXBDXBNRP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cccc(CNC(=O)c2[nH]nc(c2)c3cccc(OC)c3)c1
SMILES	CACTVS	3.385	COc1cccc(CNC(=O)c2[nH]nc(c2)c3cccc(OC)c3)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1cccc(c1)CNC(=O)c2cc(n[nH]2)c3cccc(c3)OC
SMILES	OpenEye OEToolkits	2.0.7	COc1cccc(c1)CNC(=O)c2cc(n[nH]2)c3cccc(c3)OC