1-[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]ethanone

C12H16F2N2O — CID 170099025

IUPAC1-[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]ethanone
SMILESCC(=O)C1CCC(n2ccc(C(F)F)n2)CC1
InChIInChI=1S/C12H16F2N2O/c1-8(17)9-2-4-10(5-3-9)16-7-6-11(15-16)12(13)14/h6-7,9-10,12H,2-5H2,1H3
InChIKeyIXEFNAXQTJMJPS-UHFFFAOYSA-N
MW242.27 g/mol
LogP3.14
Rot. Bonds3

About 1-[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]ethanone

1-[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]ethanone (PubChem CID 170099025) has the molecular formula C12H16F2N2O and a molecular weight of 242.27 g/mol. Its IUPAC name is 1-[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]ethanone
PubChem CID170099025
Molecular FormulaC12H16F2N2O
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name1-[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]ethanone
SMILESCC(=O)C1CCC(n2ccc(C(F)F)n2)CC1
InChIInChI=1S/C12H16F2N2O/c1-8(17)9-2-4-10(5-3-9)16-7-6-11(15-16)12(13)14/h6-7,9-10,12H,2-5H2,1H3
InChIKeyIXEFNAXQTJMJPS-UHFFFAOYSA-N
XLogP3.14
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-Methylpyrazol-3-yl)-1-[3-(trifluoromethyl)cyclohexyl]propan-1-one
CID 103024362
3-(2-Methylpyrazol-3-yl)-1-[2-(trifluoromethyl)cyclohexyl]propan-1-one
CID 103024366
1-(4,4-Difluorocyclohexyl)-3-(2-methylpyrazol-3-yl)propan-1-one
CID 103024404
4-[3-(Trifluoromethyl)pyrazol-1-yl]cyclohexan-1-one
CID 59556136
5-Methyl-3-[3-(trifluoromethyl)pyrazol-1-yl]hexan-2-one
CID 123305458
3-Ethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]heptan-2-one
CID 146203772
4-Methyl-1-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pentan-3-one
CID 146261650
Ethyl 4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate
CID 156823436
4-(1-Adamantyl)-1-[3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one
CID 159718838
1-[4-[4-Amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]ethanone
CID 160629086
Ethyl 4-(3-(difluoromethyl)-1H-pyrazol-1-yl)cyclohexane-1-carboxylate
CID 162379617
3-Ethyl-4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
CID 166694246

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]ethanone?
The IUPAC name of 1-[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]ethanone (CID 170099025) is 1-[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]ethanone.
What is the SMILES notation for 1-[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]ethanone?
The canonical SMILES for 1-[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]ethanone is CC(=O)C1CCC(n2ccc(C(F)F)n2)CC1.
What is the InChIKey of 1-[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]ethanone?
The InChIKey is IXEFNAXQTJMJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O/c1-8(17)9-2-4-10(5-3-9)16-7-6-11(15-16)12(13)14/h6-7,9-10,12H,2-5H2,1H3.
What are the key properties of 1-[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]ethanone?
1-[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]ethanone has a molecular weight of 242.27 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]ethanone is sourced from PubChem (CID 170099025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).