ISDA: 9OC3

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CAO

IUPAC Name: (5M)-5-(3-amino-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)-2-phenoxybenzene-1-sulfonic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CC=NN1c1ccc(Oc2ccccc2)cc1

InChI: InChI=1S/C15H12N2O2/c18-15-10-11-16-17(15)12-6-8-14(9-7-12)19-13-4-2-1-3-5-13/h1-9,11H,10H2

InChI Key: CCYYMQLSSKRZTO-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H13 N3 O5 S

Molecular weight: 347.346

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 2

Rotatable Bonds: 5

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(5M)-5-(3-amino-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)-2-phenoxybenzene-1-sulfonic acid
OpenEye OEToolkits	3.1.0.0	5-(3-azanyl-5-oxidanylidene-4~{H}-pyrazol-1-yl)-2-phenoxy-benzenesulfonic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=S(=O)(O)c1cc(ccc1Oc1ccccc1)N1N=C(N)CC1=O
InChI	InChI	1.06	InChI=1S/C15H13N3O5S/c16-14-9-15(19)18(17-14)10-6-7-12(13(8-10)24(20,21)22)23-11-4-2-1-3-5-11/h1-8H,9H2,(H2,16,17)(H,20,21,22)
InChIKey	InChI	1.06	ZZSAILZSWKPTCT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	NC1=NN(C(=O)C1)c2ccc(Oc3ccccc3)c(c2)[S](O)(=O)=O
SMILES	CACTVS	3.385	NC1=NN(C(=O)C1)c2ccc(Oc3ccccc3)c(c2)[S](O)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)Oc2ccc(cc2S(=O)(=O)O)N3C(=O)CC(=N3)N
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)Oc2ccc(cc2S(=O)(=O)O)N3C(=O)CC(=N3)N

Chemical Database Mapping