1-(4,4-difluorocyclohexyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone

C16H24F2N2O — CID 105106269

IUPAC1-(4,4-difluorocyclohexyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
SMILESCCC(CC)n1ccc(CC(=O)C2CCC(F)(F)CC2)n1
InChIInChI=1S/C16H24F2N2O/c1-3-14(4-2)20-10-7-13(19-20)11-15(21)12-5-8-16(17,18)9-6-12/h7,10,12,14H,3-6,8-9,11H2,1-2H3
InChIKeyWZLQQLYMXCCOIJ-UHFFFAOYSA-N
MW298.38 g/mol
LogP4.18
Rot. Bonds6

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

1-(4,4-difluorocyclohexyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone (PubChem CID 105106269) has the molecular formula C16H24F2N2O and a molecular weight of 298.38 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
PubChem CID105106269
Molecular FormulaC16H24F2N2O
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Name1-(4,4-difluorocyclohexyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
SMILESCCC(CC)n1ccc(CC(=O)C2CCC(F)(F)CC2)n1
InChIInChI=1S/C16H24F2N2O/c1-3-14(4-2)20-10-7-13(19-20)11-15(21)12-5-8-16(17,18)9-6-12/h7,10,12,14H,3-6,8-9,11H2,1-2H3
InChIKeyWZLQQLYMXCCOIJ-UHFFFAOYSA-N
XLogP4.18
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone?
The IUPAC name of 1-(4,4-difluorocyclohexyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone (CID 105106269) is 1-(4,4-difluorocyclohexyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone.
What is the SMILES notation for 1-(4,4-difluorocyclohexyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone is CCC(CC)n1ccc(CC(=O)C2CCC(F)(F)CC2)n1.
What is the InChIKey of 1-(4,4-difluorocyclohexyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone?
The InChIKey is WZLQQLYMXCCOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2N2O/c1-3-14(4-2)20-10-7-13(19-20)11-15(21)12-5-8-16(17,18)9-6-12/h7,10,12,14H,3-6,8-9,11H2,1-2H3.
What are the key properties of 1-(4,4-difluorocyclohexyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone?
1-(4,4-difluorocyclohexyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone has a molecular weight of 298.38 g/mol, XLogP of 4.18, 6 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-pentan-3-ylpyrazol-3-yl)ethanone is sourced from PubChem (CID 105106269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).