ISDA: 9WPB

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1MB7

IUPAC Name: 4-[2-[3,5-bis(chloranyl)-1~{H}-pyrazol-4-yl]ethyl]benzoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(CCc2cn[nH]c2)cc1

InChI: InChI=1S/C11H12N2/c1-2-4-10(5-3-1)6-7-11-8-12-13-9-11/h1-5,8-9H,6-7H2,(H,12,13)

InChI Key: PJVDFDBXTFZGQP-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H10 Cl2 N2 O2

Molecular weight: 285.126

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 18

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-[2-[3,5-bis(chloranyl)-1~{H}-pyrazol-4-yl]ethyl]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C12H10Cl2N2O2/c13-10-9(11(14)16-15-10)6-3-7-1-4-8(5-2-7)12(17)18/h1-2,4-5H,3,6H2,(H,15,16)(H,17,18)
InChIKey	InChI	1.06	QZQBCEFBHQDBEZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1ccc(CCc2c(Cl)[nH]nc2Cl)cc1
SMILES	CACTVS	3.385	OC(=O)c1ccc(CCc2c(Cl)[nH]nc2Cl)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1CCc2c([nH]nc2Cl)Cl)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1CCc2c([nH]nc2Cl)Cl)C(=O)O