ISDA: 9RQG

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: U8X

IUPAC Name: ~{N}-(4-hydroxyphenyl)-2-pyrazol-1-yl-ethanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Cn1cccn1)Nc1ccccc1

InChI: InChI=1S/C11H11N3O/c15-11(9-14-8-4-7-12-14)13-10-5-2-1-3-6-10/h1-8H,9H2,(H,13,15)

InChI Key: SEIIOVIEEGUUFP-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C11 H11 N3 O2

Molecular weight: 217.224

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-(4-hydroxyphenyl)-2-pyrazol-1-yl-ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C11H11N3O2/c15-10-4-2-9(3-5-10)13-11(16)8-14-7-1-6-12-14/h1-7,15H,8H2,(H,13,16)
InChIKey	InChI	1.06	BSUVSWPKCMWXTE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(NC(=O)Cn2cccn2)cc1
SMILES	CACTVS	3.385	Oc1ccc(NC(=O)Cn2cccn2)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cnn(c1)CC(=O)Nc2ccc(cc2)O
SMILES	OpenEye OEToolkits	2.0.7	c1cnn(c1)CC(=O)Nc2ccc(cc2)O

Chemical Database Mapping

Database	Reference ID
PubChem	28788954
ZINC	ZINC000020258238