6-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-5-yl]bicyclo[3.1.0]hexan-3-one

C12H11F5N2O — CID 168906873

IUPAC6-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-5-yl]bicyclo[3.1.0]hexan-3-one
SMILESO=C1CC2C(C1)C2c1cc(C(F)(F)F)nn1CC(F)F
InChIInChI=1S/C12H11F5N2O/c13-10(14)4-19-8(3-9(18-19)12(15,16)17)11-6-1-5(20)2-7(6)11/h3,6-7,10-11H,1-2,4H2
InChIKeyJXRLZHPGGZNCGR-UHFFFAOYSA-N
MW294.22 g/mol
LogP2.86
Rot. Bonds3

About 6-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-5-yl]bicyclo[3.1.0]hexan-3-one

6-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-5-yl]bicyclo[3.1.0]hexan-3-one (PubChem CID 168906873) has the molecular formula C12H11F5N2O and a molecular weight of 294.22 g/mol. Its IUPAC name is 6-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-5-yl]bicyclo[3.1.0]hexan-3-one.

Molecular Properties

Compound Name6-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-5-yl]bicyclo[3.1.0]hexan-3-one
PubChem CID168906873
Molecular FormulaC12H11F5N2O
Molecular Weight294.22 g/mol
Exact Mass294.08
IUPAC Name6-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-5-yl]bicyclo[3.1.0]hexan-3-one
SMILESO=C1CC2C(C1)C2c1cc(C(F)(F)F)nn1CC(F)F
InChIInChI=1S/C12H11F5N2O/c13-10(14)4-19-8(3-9(18-19)12(15,16)17)11-6-1-5(20)2-7(6)11/h3,6-7,10-11H,1-2,4H2
InChIKeyJXRLZHPGGZNCGR-UHFFFAOYSA-N
XLogP2.86
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.22
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-5-yl]bicyclo[3.1.0]hexan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,5S,6R)-6-(3-iodo-1-isopropyl-1H-pyrazol-5-yl)bicyclo[3.1.0]hexan-3-one
CID 118161707
1-(3-Cyclopropyl-1-methylpyrazol-5-yl)-3-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propan-2-one
CID 58267473
3-[1-Ethyl-3-(trifluoromethyl)pyrazol-5-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 139969084
4-[1-Cyclopentyl-3-(trifluoromethyl)pyrazol-5-yl]-1-[(dimethylamino)methyl]cyclohexane-1-carbaldehyde
CID 143534087
5-[(1S,5R)-3,3-difluoro-6-bicyclo[3.1.0]hexanyl]-3-methyl-1-propan-2-ylpyrazole
CID 154971450
(3S)-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexan-1-one
CID 168906940
4-[1-Cyclopropyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexan-1-one
CID 168906990
(3R)-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexan-1-one
CID 168906997
4-[1-Ethyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexan-1-one
CID 168907004
4-[1-Propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexan-1-one
CID 168907097
4-[1-Ethyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexan-1-one
CID 168907150
3-[1-Propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexan-1-one
CID 168907157

Frequently Asked Questions

What is the IUPAC name of 6-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-5-yl]bicyclo[3.1.0]hexan-3-one?
The IUPAC name of 6-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-5-yl]bicyclo[3.1.0]hexan-3-one (CID 168906873) is 6-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-5-yl]bicyclo[3.1.0]hexan-3-one.
What is the SMILES notation for 6-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-5-yl]bicyclo[3.1.0]hexan-3-one?
The canonical SMILES for 6-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-5-yl]bicyclo[3.1.0]hexan-3-one is O=C1CC2C(C1)C2c1cc(C(F)(F)F)nn1CC(F)F.
What is the InChIKey of 6-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-5-yl]bicyclo[3.1.0]hexan-3-one?
The InChIKey is JXRLZHPGGZNCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F5N2O/c13-10(14)4-19-8(3-9(18-19)12(15,16)17)11-6-1-5(20)2-7(6)11/h3,6-7,10-11H,1-2,4H2.
What are the key properties of 6-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-5-yl]bicyclo[3.1.0]hexan-3-one?
6-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-5-yl]bicyclo[3.1.0]hexan-3-one has a molecular weight of 294.22 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-5-yl]bicyclo[3.1.0]hexan-3-one is sourced from PubChem (CID 168906873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).