ISDA: 9S4A

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: GJL

IUPAC Name: 4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonyl-phenyl]carbonyl-2-methyl-1~{H}-pyrazol-3-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(c1cccc(C2=NOCC2)c1)c1c[nH][nH]c1=O

InChI: InChI=1S/C13H11N3O3/c17-12(10-7-14-15-13(10)18)9-3-1-2-8(6-9)11-4-5-19-16-11/h1-3,6-7H,4-5H2,(H2,14,15,18)

InChI Key: CQEARAQIUUDOSR-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H17 N3 O5 S

Molecular weight: 363.388

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 1

Rotatable Bonds: 7

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonyl-phenyl]carbonyl-2-methyl-1~{H}-pyrazol-3-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C16H17N3O5S/c1-9-10(15(20)11-8-17-19(2)16(11)21)4-5-13(25(3,22)23)14(9)12-6-7-24-18-12/h4-5,8,17H,6-7H2,1-3H3
InChIKey	InChI	1.03	BPPVUXSMLBXYGG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1NC=C(C1=O)C(=O)c2ccc(c(c2C)C3=NOCC3)[S](C)(=O)=O
SMILES	CACTVS	3.385	CN1NC=C(C1=O)C(=O)c2ccc(c(c2C)C3=NOCC3)[S](C)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(ccc(c1C2=NOCC2)S(=O)(=O)C)C(=O)C3=CNN(C3=O)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(ccc(c1C2=NOCC2)S(=O)(=O)C)C(=O)C3=CNN(C3=O)C

Chemical Database Mapping

Database	Reference ID
PubChem	11302979
SureChEMBL	12155098,29414011