1-(4,4-difluorocyclohexyl)-2-(1-methylpyrazol-3-yl)ethanone

C12H16F2N2O — CID 105123784

IUPAC1-(4,4-difluorocyclohexyl)-2-(1-methylpyrazol-3-yl)ethanone
SMILESCn1ccc(CC(=O)C2CCC(F)(F)CC2)n1
InChIInChI=1S/C12H16F2N2O/c1-16-7-4-10(15-16)8-11(17)9-2-5-12(13,14)6-3-9/h4,7,9H,2-3,5-6,8H2,1H3
InChIKeyLXWRUMNQVYFUNK-UHFFFAOYSA-N
MW242.27 g/mol
LogP2.36
Rot. Bonds3

About 1-(4,4-difluorocyclohexyl)-2-(1-methylpyrazol-3-yl)ethanone

1-(4,4-difluorocyclohexyl)-2-(1-methylpyrazol-3-yl)ethanone (PubChem CID 105123784) has the molecular formula C12H16F2N2O and a molecular weight of 242.27 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-2-(1-methylpyrazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)-2-(1-methylpyrazol-3-yl)ethanone
PubChem CID105123784
Molecular FormulaC12H16F2N2O
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name1-(4,4-difluorocyclohexyl)-2-(1-methylpyrazol-3-yl)ethanone
SMILESCn1ccc(CC(=O)C2CCC(F)(F)CC2)n1
InChIInChI=1S/C12H16F2N2O/c1-16-7-4-10(15-16)8-11(17)9-2-5-12(13,14)6-3-9/h4,7,9H,2-3,5-6,8H2,1H3
InChIKeyLXWRUMNQVYFUNK-UHFFFAOYSA-N
XLogP2.36
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 ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclopropyl-2-(1-methylpyrazol-3-yl)ethanone
CID 82869983
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CID 82869017
1-(azetidin-3-yl)-2-(1-methylpyrazol-3-yl)ethanone
CID 116583711
2-(1-methylpyrazol-3-yl)-1-(oxolan-3-yl)ethanone
CID 82868765
1-(3-ethylcyclohexyl)-2-(1-methylpyrazol-3-yl)ethanone
CID 82868647
1-(4-methylcyclohexyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 64772251
1-(4,4-difluorocyclohexyl)-2-(1-ethylimidazol-2-yl)ethanone
CID 105115196
1-(3-amino-2-bicyclo[2.2.1]heptanyl)-2-(1-methylpyrazol-3-yl)ethanone
CID 116580777
2-amino-2-(4,4-difluorocyclohexyl)-N-[(1-methylpyrazol-3-yl)methylsulfonyl]acetamide
CID 167967990
1-(2-amino-1-methylcyclopentyl)-2-(1-methylpyrazol-3-yl)ethanone
CID 116607236
4-methyl-1-[(1-methylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid
CID 82870688
1-(4,4-difluorocyclohexyl)-2-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]ethanone
CID 147553586

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexyl)-2-(1-methylpyrazol-3-yl)ethanone?
The IUPAC name of 1-(4,4-difluorocyclohexyl)-2-(1-methylpyrazol-3-yl)ethanone (CID 105123784) is 1-(4,4-difluorocyclohexyl)-2-(1-methylpyrazol-3-yl)ethanone.
What is the SMILES notation for 1-(4,4-difluorocyclohexyl)-2-(1-methylpyrazol-3-yl)ethanone?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)-2-(1-methylpyrazol-3-yl)ethanone is Cn1ccc(CC(=O)C2CCC(F)(F)CC2)n1.
What is the InChIKey of 1-(4,4-difluorocyclohexyl)-2-(1-methylpyrazol-3-yl)ethanone?
The InChIKey is LXWRUMNQVYFUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O/c1-16-7-4-10(15-16)8-11(17)9-2-5-12(13,14)6-3-9/h4,7,9H,2-3,5-6,8H2,1H3.
What are the key properties of 1-(4,4-difluorocyclohexyl)-2-(1-methylpyrazol-3-yl)ethanone?
1-(4,4-difluorocyclohexyl)-2-(1-methylpyrazol-3-yl)ethanone has a molecular weight of 242.27 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorocyclohexyl)-2-(1-methylpyrazol-3-yl)ethanone is sourced from PubChem (CID 105123784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).