Structural Complex
Chemical ID: A1BNL
IUPAC Name: N-[4-(5-benzamido-1-methyl-1H-pyrazol-3-yl)phenyl]-2-chlorobenzamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(Nc1ccc(-c2cc(NC(=O)c3ccccc3)[nH]n2)cc1)c1ccccc1
InChI: InChI=1S/C23H18N4O2/c28-22(17-7-3-1-4-8-17)24-19-13-11-16(12-14-19)20-15-21(27-26-20)25-23(29)18-9-5-2-6-10-18/h1-15H,(H,24,28)(H2,25,26,27,29)
InChI Key: ZOLMHSRTORCYTQ-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C24 H19 Cl N4 O2
Molecular weight: 430.886
Hydrogen Bond Acceptor: 4
Hydrogen Bond Donor: 2
Rotatable Bonds: 6
Heavy Atoms: 31
Systematic name
Program Version Descriptor
ACDLabs 14.52 N-[4-(5-benzamido-1-methyl-1H-pyrazol-3-yl)phenyl]-2-chlorobenzamide
OpenEye OEToolkits 3.1.0.0 ~{N}-[4-(5-benzamido-1-methyl-pyrazol-3-yl)phenyl]-2-chloranyl-benzamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 Cn1nc(cc1NC(=O)c1ccccc1)c1ccc(NC(=O)c2ccccc2Cl)cc1
InChI InChI 1.06 InChI=1S/C24H19ClN4O2/c1-29-22(27-23(30)17-7-3-2-4-8-17)15-21(28-29)16-11-13-18(14-12-16)26-24(31)19-9-5-6-10-20(19)25/h2-15H,1H3,(H,26,31)(H,27,30)
InChIKey InChI 1.06 JRXJDHZUEUXAEG-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 Cn1nc(cc1NC(=O)c2ccccc2)c3ccc(NC(=O)c4ccccc4Cl)cc3
SMILES CACTVS 3.385 Cn1nc(cc1NC(=O)c2ccccc2)c3ccc(NC(=O)c4ccccc4Cl)cc3
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 Cn1c(cc(n1)c2ccc(cc2)NC(=O)c3ccccc3Cl)NC(=O)c4ccccc4
SMILES OpenEye OEToolkits 3.1.0.0 Cn1c(cc(n1)c2ccc(cc2)NC(=O)c3ccccc3Cl)NC(=O)c4ccccc4
Chemical Database Mapping
Database Reference ID
PubChem 170346144
SureChEMBL 26673885
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