2-(1-propan-2-ylpyrazol-3-yl)-1-[3-(trifluoromethyl)cyclohexyl]ethanone

C15H21F3N2O — CID 105105580

IUPAC2-(1-propan-2-ylpyrazol-3-yl)-1-[3-(trifluoromethyl)cyclohexyl]ethanone
SMILESCC(C)n1ccc(CC(=O)C2CCCC(C(F)(F)F)C2)n1
InChIInChI=1S/C15H21F3N2O/c1-10(2)20-7-6-13(19-20)9-14(21)11-4-3-5-12(8-11)15(16,17)18/h6-7,10-12H,3-5,8-9H2,1-2H3
InChIKeyVVQPEIQHXVLRFZ-UHFFFAOYSA-N
MW302.34 g/mol
LogP3.94
Rot. Bonds4

About 2-(1-propan-2-ylpyrazol-3-yl)-1-[3-(trifluoromethyl)cyclohexyl]ethanone

2-(1-propan-2-ylpyrazol-3-yl)-1-[3-(trifluoromethyl)cyclohexyl]ethanone (PubChem CID 105105580) has the molecular formula C15H21F3N2O and a molecular weight of 302.34 g/mol. Its IUPAC name is 2-(1-propan-2-ylpyrazol-3-yl)-1-[3-(trifluoromethyl)cyclohexyl]ethanone.

Molecular Properties

Compound Name2-(1-propan-2-ylpyrazol-3-yl)-1-[3-(trifluoromethyl)cyclohexyl]ethanone
PubChem CID105105580
Molecular FormulaC15H21F3N2O
Molecular Weight302.34 g/mol
Exact Mass302.16
IUPAC Name2-(1-propan-2-ylpyrazol-3-yl)-1-[3-(trifluoromethyl)cyclohexyl]ethanone
SMILESCC(C)n1ccc(CC(=O)C2CCCC(C(F)(F)F)C2)n1
InChIInChI=1S/C15H21F3N2O/c1-10(2)20-7-6-13(19-20)9-14(21)11-4-3-5-12(8-11)15(16,17)18/h6-7,10-12H,3-5,8-9H2,1-2H3
InChIKeyVVQPEIQHXVLRFZ-UHFFFAOYSA-N
XLogP3.94
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(propan-2-yl)-1H-pyrazol-3-yl]propan-2-one
CID 64773329
N-ethyl-N-(2-ethylbutyl)-2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]acetamide
CID 132389775
3-(1-methylpyrazol-3-yl)-N-[(1S,2S)-2-(2,2,2-trifluoroethyl)cyclohexyl]propanamide
CID 137993412
3-(2-methylpyrazol-3-yl)-N-[(1S,2S)-2-(2,2,2-trifluoroethyl)cyclohexyl]propanamide
CID 137993416
1-(1-Methylpyrazol-3-yl)-6-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]hexan-2-one
CID 58267475
3-Methyl-1-(1-methylpyrazol-3-yl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one
CID 58267549
1-(1-Methylpyrazol-3-yl)-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one
CID 58267599
2-Propyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]heptan-1-one
CID 134578236
4-[3-(2,2,2-Trifluoroethyl)pyrazol-1-yl]cyclohexan-1-one
CID 142904226
4-[2-(2,2,2-Trifluoroethyl)pyrazol-3-yl]butan-2-one
CID 146261021
4-Methyl-1-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pentan-3-one
CID 146261650
1-[2-(2,2,2-Trifluoroethyl)pyrazol-3-yl]pentan-3-one
CID 155224835

Frequently Asked Questions

What is the IUPAC name of 2-(1-propan-2-ylpyrazol-3-yl)-1-[3-(trifluoromethyl)cyclohexyl]ethanone?
The IUPAC name of 2-(1-propan-2-ylpyrazol-3-yl)-1-[3-(trifluoromethyl)cyclohexyl]ethanone (CID 105105580) is 2-(1-propan-2-ylpyrazol-3-yl)-1-[3-(trifluoromethyl)cyclohexyl]ethanone.
What is the SMILES notation for 2-(1-propan-2-ylpyrazol-3-yl)-1-[3-(trifluoromethyl)cyclohexyl]ethanone?
The canonical SMILES for 2-(1-propan-2-ylpyrazol-3-yl)-1-[3-(trifluoromethyl)cyclohexyl]ethanone is CC(C)n1ccc(CC(=O)C2CCCC(C(F)(F)F)C2)n1.
What is the InChIKey of 2-(1-propan-2-ylpyrazol-3-yl)-1-[3-(trifluoromethyl)cyclohexyl]ethanone?
The InChIKey is VVQPEIQHXVLRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O/c1-10(2)20-7-6-13(19-20)9-14(21)11-4-3-5-12(8-11)15(16,17)18/h6-7,10-12H,3-5,8-9H2,1-2H3.
What are the key properties of 2-(1-propan-2-ylpyrazol-3-yl)-1-[3-(trifluoromethyl)cyclohexyl]ethanone?
2-(1-propan-2-ylpyrazol-3-yl)-1-[3-(trifluoromethyl)cyclohexyl]ethanone has a molecular weight of 302.34 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-propan-2-ylpyrazol-3-yl)-1-[3-(trifluoromethyl)cyclohexyl]ethanone is sourced from PubChem (CID 105105580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).