ISDA: 1YRS

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: L47

IUPAC Name: 3-[(5S)-1-ACETYL-3-(2-CHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-5-YL]PHENOL

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(C2=NN[C@H](c3ccccc3)C2)cc1

InChI: InChI=1S/C15H14N2/c1-3-7-12(8-4-1)14-11-15(17-16-14)13-9-5-2-6-10-13/h1-10,14,16H,11H2/t14-/m0/s1

InChI Key: VJFQJTFADLQQNS-AWEZNQCLSA-N

Physiochemical Descriptor:

Formula: C17 H15 Cl N2 O2

Molecular weight: 314.766

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	3-[(5S)-1-acetyl-3-(2-chlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]phenol
OpenEye OEToolkits	1.5.0	1-[(5S)-3-(2-chlorophenyl)-5-(3-hydroxyphenyl)-4,5-dihydropyrazol-1-yl]ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(N3N=C(c1ccccc1Cl)CC3c2cc(O)ccc2)C
SMILES_CANONICAL	CACTVS	3.341	CC(=O)N1N=C(C[C@H]1c2cccc(O)c2)c3ccccc3Cl
SMILES	CACTVS	3.341	CC(=O)N1N=C(C[CH]1c2cccc(O)c2)c3ccccc3Cl
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC(=O)N1[C@@H](CC(=N1)c2ccccc2Cl)c3cccc(c3)O
SMILES	OpenEye OEToolkits	1.5.0	CC(=O)N1C(CC(=N1)c2ccccc2Cl)c3cccc(c3)O
InChI	InChI	1.03	InChI=1S/C17H15ClN2O2/c1-11(21)20-17(12-5-4-6-13(22)9-12)10-16(19-20)14-7-2-3-8-15(14)18/h2-9,17,22H,10H2,1H3/t17-/m0/s1
InChIKey	InChI	1.03	QBZAPFWYAPXRGQ-KRWDZBQOSA-N

Chemical Database Mapping