4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexan-1-one

C11H13F3N2O — CID 168907313

IUPAC4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexan-1-one
SMILESCn1nc(C(F)(F)F)cc1C1CCC(=O)CC1
InChIInChI=1S/C11H13F3N2O/c1-16-9(6-10(15-16)11(12,13)14)7-2-4-8(17)5-3-7/h6-7H,2-5H2,1H3
InChIKeyDXDLBMWMHNUGIM-UHFFFAOYSA-N
MW246.23 g/mol
LogP2.67
Rot. Bonds1

About 4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexan-1-one

4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexan-1-one (PubChem CID 168907313) has the molecular formula C11H13F3N2O and a molecular weight of 246.23 g/mol. Its IUPAC name is 4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexan-1-one
PubChem CID168907313
Molecular FormulaC11H13F3N2O
Molecular Weight246.23 g/mol
Exact Mass246.10
IUPAC Name4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexan-1-one
SMILESCn1nc(C(F)(F)F)cc1C1CCC(=O)CC1
InChIInChI=1S/C11H13F3N2O/c1-16-9(6-10(15-16)11(12,13)14)7-2-4-8(17)5-3-7/h6-7H,2-5H2,1H3
InChIKeyDXDLBMWMHNUGIM-UHFFFAOYSA-N
XLogP2.67
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-5-(1-methylpyrrolidin-3-yl)-3-(trifluoromethyl)pyrazole
CID 116861980
1-methyl-5-pyrrolidin-2-yl-3-(trifluoromethyl)pyrazole
CID 83391956
7-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 168907011
1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]pyrrolidine-2,5-dione
CID 19585601
(3S)-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexan-1-one
CID 168906940
(5R)-7-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]-2-thia-7-azaspiro[4.4]nonane
CID 168907043
3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl chloride
CID 19620718
N-cyclopropyl-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19477474
1-methyl-5-methylsulfonyl-3-(trifluoromethyl)pyrazole
CID 59356398
3-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]cyclopentan-1-one
CID 132564078
N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]propanamide
CID 121139501
2-N-(5-cyclopropyl-1-methylpyrazol-3-yl)-4-N,4-N-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 167951590

Frequently Asked Questions

What is the IUPAC name of 4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexan-1-one?
The IUPAC name of 4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexan-1-one (CID 168907313) is 4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexan-1-one.
What is the SMILES notation for 4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexan-1-one?
The canonical SMILES for 4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexan-1-one is Cn1nc(C(F)(F)F)cc1C1CCC(=O)CC1.
What is the InChIKey of 4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexan-1-one?
The InChIKey is DXDLBMWMHNUGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O/c1-16-9(6-10(15-16)11(12,13)14)7-2-4-8(17)5-3-7/h6-7H,2-5H2,1H3.
What are the key properties of 4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexan-1-one?
4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexan-1-one has a molecular weight of 246.23 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexan-1-one is sourced from PubChem (CID 168907313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).