ISDA: 4UCC

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: ZKW

IUPAC Name: 1-[(2,4-dichlorophenyl)methyl]pyrazole-3,5-dicarboxylic acid

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Cn2cccn2)cc1

InChI: InChI=1S/C10H10N2/c1-2-5-10(6-3-1)9-12-8-4-7-11-12/h1-8H,9H2

InChI Key: AKQAJYLKBCWJBV-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H8 Cl2 N2 O4

Molecular weight: 315.109

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	1-(2,4-dichlorobenzyl)-1H-pyrazole-3,5-dicarboxylic acid
OpenEye OEToolkits	1.7.6	1-[(2,4-dichlorophenyl)methyl]pyrazole-3,5-dicarboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1cc(nn1Cc2c(Cl)cc(Cl)cc2)C(=O)O
InChI	InChI	1.03	InChI=1S/C12H8Cl2N2O4/c13-7-2-1-6(8(14)3-7)5-16-10(12(19)20)4-9(15-16)11(17)18/h1-4H,5H2,(H,17,18)(H,19,20)
InChIKey	InChI	1.03	FIUGGBBCGGFVRL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1cc(n(Cc2ccc(Cl)cc2Cl)n1)C(O)=O
SMILES	CACTVS	3.385	OC(=O)c1cc(n(Cc2ccc(Cl)cc2Cl)n1)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc(c(cc1Cl)Cl)Cn2c(cc(n2)C(=O)O)C(=O)O
SMILES	OpenEye OEToolkits	1.7.6	c1cc(c(cc1Cl)Cl)Cn2c(cc(n2)C(=O)O)C(=O)O

Chemical Database Mapping