ISDA: 6ZEX

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: QHN

IUPAC Name: 5-cyclopropyl-1-phenyl-pyrazole-4-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-n2nccc2C2CC2)cc1

InChI: InChI=1S/C12H12N2/c1-2-4-11(5-3-1)14-12(8-9-13-14)10-6-7-10/h1-5,8-10H,6-7H2

InChI Key: UHTAGDTUWKUROA-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H12 N2 O2

Molecular weight: 228.247

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 17

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	5-cyclopropyl-1-phenyl-pyrazole-4-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C13H12N2O2/c16-13(17)11-8-14-15(12(11)9-6-7-9)10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,16,17)
InChIKey	InChI	1.03	GOFLYUKBUGVGJT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1cnn(c2ccccc2)c1C3CC3
SMILES	CACTVS	3.385	OC(=O)c1cnn(c2ccccc2)c1C3CC3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)n2c(c(cn2)C(=O)O)C3CC3
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)n2c(c(cn2)C(=O)O)C3CC3

Chemical Database Mapping