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

C12H13F5N2O — CID 168906838

IUPAC6-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-5-yl]bicyclo[3.1.0]hexan-3-ol
SMILESOC1CC2C(C1)C2c1cc(C(F)(F)F)nn1CC(F)F
InChIInChI=1S/C12H13F5N2O/c13-10(14)4-19-8(3-9(18-19)12(15,16)17)11-6-1-5(20)2-7(6)11/h3,5-7,10-11,20H,1-2,4H2
InChIKeyOLCRTFWGIPECHK-UHFFFAOYSA-N
MW296.24 g/mol
LogP2.65
Rot. Bonds3

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

6-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-5-yl]bicyclo[3.1.0]hexan-3-ol (PubChem CID 168906838) has the molecular formula C12H13F5N2O and a molecular weight of 296.24 g/mol. Its IUPAC name is 6-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-5-yl]bicyclo[3.1.0]hexan-3-ol.

Molecular Properties

Compound Name6-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-5-yl]bicyclo[3.1.0]hexan-3-ol
PubChem CID168906838
Molecular FormulaC12H13F5N2O
Molecular Weight296.24 g/mol
Exact Mass296.09
IUPAC Name6-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-5-yl]bicyclo[3.1.0]hexan-3-ol
SMILESOC1CC2C(C1)C2c1cc(C(F)(F)F)nn1CC(F)F
InChIInChI=1S/C12H13F5N2O/c13-10(14)4-19-8(3-9(18-19)12(15,16)17)11-6-1-5(20)2-7(6)11/h3,5-7,10-11,20H,1-2,4H2
InChIKeyOLCRTFWGIPECHK-UHFFFAOYSA-N
XLogP2.65
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.24
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1S,2S)-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]cyclopentan-1-ol
CID 164632416
[(1R,5S)-3-fluoro-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-bicyclo[3.1.0]hexanyl]methanol
CID 118161812
[6-(3-Ethyl-1-propan-2-ylpyrazol-5-yl)-3-fluoro-3-bicyclo[3.1.0]hexanyl]methanol
CID 123815409
4-[5-Propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]cyclohexan-1-ol
CID 134331554
[3-Fluoro-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-bicyclo[3.1.0]hexanyl]methanol
CID 140678130
2-[5-[4-[(R)-dimethylamino(hydroxy)methyl]cyclohexyl]-3-(trifluoromethyl)pyrazol-1-yl]ethanol
CID 143533731
4-[[3-Tert-butyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclohexan-1-ol
CID 157041996
Ethane;4-[[3-propan-2-yl-5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclohexan-1-ol
CID 157041997
4-[[3-Methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclohexan-1-ol
CID 166833817
6-[1-Propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]bicyclo[3.1.0]hexan-3-ol
CID 168906812
4-[5-[(1R,5S)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-1-(trifluoromethyl)cyclohexan-1-ol
CID 169847719
3-[1-(2,2-Difluoroethyl)-3-(trifluoromethyl)pyrazol-5-yl]-4-methylcyclopentan-1-ol
CID 169848414

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-ol?
The IUPAC name of 6-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-5-yl]bicyclo[3.1.0]hexan-3-ol (CID 168906838) is 6-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-5-yl]bicyclo[3.1.0]hexan-3-ol.
What is the SMILES notation for 6-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-5-yl]bicyclo[3.1.0]hexan-3-ol?
The canonical SMILES for 6-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-5-yl]bicyclo[3.1.0]hexan-3-ol is OC1CC2C(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-ol?
The InChIKey is OLCRTFWGIPECHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F5N2O/c13-10(14)4-19-8(3-9(18-19)12(15,16)17)11-6-1-5(20)2-7(6)11/h3,5-7,10-11,20H,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-ol?
6-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-5-yl]bicyclo[3.1.0]hexan-3-ol has a molecular weight of 296.24 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 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-ol is sourced from PubChem (CID 168906838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).