ISDA: 9M9L

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1ENG

IUPAC Name: 3-(trifluoromethyl)-1,4-dihydropyrazol-5-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CC=NN1

InChI: InChI=1S/C3H4N2O/c6-3-1-2-4-5-3/h2H,1H2,(H,5,6)

InChI Key: ZRHUHDUEXWHZMA-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C4 H3 F3 N2 O

Molecular weight: 152.075

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 0

Heavy Atoms: 10

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	3-(trifluoromethyl)-1,4-dihydropyrazol-5-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C4H3F3N2O/c5-4(6,7)2-1-3(10)9-8-2/h1H2,(H,9,10)
InChIKey	InChI	1.06	PMTWALQJNWEDLH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)C1=NNC(=O)C1
SMILES	CACTVS	3.385	FC(F)(F)C1=NNC(=O)C1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C1C(=NNC1=O)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	C1C(=NNC1=O)C(F)(F)F

Chemical Database Mapping