ISDA: 8X0F

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: XRQ

IUPAC Name: N-(1,3-diphenyl-1H-pyrazol-5-yl)-4-nitrobenzamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1ccccc1

InChI: InChI=1S/C22H17N3O/c26-22(18-12-6-2-7-13-18)23-21-16-20(17-10-4-1-5-11-17)24-25(21)19-14-8-3-9-15-19/h1-16H,(H,23,26)

InChI Key: AYVLYDAJDALPHK-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C22 H16 N4 O3

Molecular weight: 384.387

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N-(1,3-diphenyl-1H-pyrazol-5-yl)-4-nitrobenzamide
OpenEye OEToolkits	3.1.0.0	~{N}-(2,5-diphenylpyrazol-3-yl)-4-nitro-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	[O-][N+](=O)c1ccc(cc1)C(=O)Nc1cc(nn1c1ccccc1)c1ccccc1
InChI	InChI	1.06	InChI=1S/C22H16N4O3/c27-22(17-11-13-19(14-12-17)26(28)29)23-21-15-20(16-7-3-1-4-8-16)24-25(21)18-9-5-2-6-10-18/h1-15H,(H,23,27)
InChIKey	InChI	1.06	KIALCSMRIHRFPL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	[O-][N+](=O)c1ccc(cc1)C(=O)Nc2cc(nn2c3ccccc3)c4ccccc4
SMILES	CACTVS	3.385	[O-][N+](=O)c1ccc(cc1)C(=O)Nc2cc(nn2c3ccccc3)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)c2cc(n(n2)c3ccccc3)NC(=O)c4ccc(cc4)[N+](=O)[O-]
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)c2cc(n(n2)c3ccccc3)NC(=O)c4ccc(cc4)[N+](=O)[O-]

Chemical Database Mapping