ISDA: 8R25

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: XJL

IUPAC Name: 4-(5-(4-aminophenyl)-1H-pyrazol-1-yl)benzoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2ccnn2-c2ccccc2)cc1

InChI: InChI=1S/C15H12N2/c1-3-7-13(8-4-1)15-11-12-16-17(15)14-9-5-2-6-10-14/h1-12H

InChI Key: IDCXLYCLPHRSAZ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H13 N3 O2

Molecular weight: 279.293

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-[5-(4-aminophenyl)pyrazol-1-yl]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C16H13N3O2/c17-13-5-1-11(2-6-13)15-9-10-18-19(15)14-7-3-12(4-8-14)16(20)21/h1-10H,17H2,(H,20,21)
InChIKey	InChI	1.06	NFTLNKLBZONZAM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1ccc(cc1)c2ccnn2c3ccc(cc3)C(O)=O
SMILES	CACTVS	3.385	Nc1ccc(cc1)c2ccnn2c3ccc(cc3)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1c2ccnn2c3ccc(cc3)C(=O)O)N
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1c2ccnn2c3ccc(cc3)C(=O)O)N