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

C15H22F2N2O — CID 105105449

IUPAC2-(1-butan-2-ylpyrazol-3-yl)-1-(4,4-difluorocyclohexyl)ethanone
SMILESCCC(C)n1ccc(CC(=O)C2CCC(F)(F)CC2)n1
InChIInChI=1S/C15H22F2N2O/c1-3-11(2)19-9-6-13(18-19)10-14(20)12-4-7-15(16,17)8-5-12/h6,9,11-12H,3-5,7-8,10H2,1-2H3
InChIKeyKGCXIFCWGPHWAK-UHFFFAOYSA-N
MW284.35 g/mol
LogP3.79
Rot. Bonds5

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

2-(1-butan-2-ylpyrazol-3-yl)-1-(4,4-difluorocyclohexyl)ethanone (PubChem CID 105105449) has the molecular formula C15H22F2N2O and a molecular weight of 284.35 g/mol. Its IUPAC name is 2-(1-butan-2-ylpyrazol-3-yl)-1-(4,4-difluorocyclohexyl)ethanone.

Molecular Properties

Compound Name2-(1-butan-2-ylpyrazol-3-yl)-1-(4,4-difluorocyclohexyl)ethanone
PubChem CID105105449
Molecular FormulaC15H22F2N2O
Molecular Weight284.35 g/mol
Exact Mass284.17
IUPAC Name2-(1-butan-2-ylpyrazol-3-yl)-1-(4,4-difluorocyclohexyl)ethanone
SMILESCCC(C)n1ccc(CC(=O)C2CCC(F)(F)CC2)n1
InChIInChI=1S/C15H22F2N2O/c1-3-11(2)19-9-6-13(18-19)10-14(20)12-4-7-15(16,17)8-5-12/h6,9,11-12H,3-5,7-8,10H2,1-2H3
InChIKeyKGCXIFCWGPHWAK-UHFFFAOYSA-N
XLogP3.79
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-butan-2-ylpyrazol-3-yl)-1-(4,4-difluorocyclohexyl)ethanone?
The IUPAC name of 2-(1-butan-2-ylpyrazol-3-yl)-1-(4,4-difluorocyclohexyl)ethanone (CID 105105449) is 2-(1-butan-2-ylpyrazol-3-yl)-1-(4,4-difluorocyclohexyl)ethanone.
What is the SMILES notation for 2-(1-butan-2-ylpyrazol-3-yl)-1-(4,4-difluorocyclohexyl)ethanone?
The canonical SMILES for 2-(1-butan-2-ylpyrazol-3-yl)-1-(4,4-difluorocyclohexyl)ethanone is CCC(C)n1ccc(CC(=O)C2CCC(F)(F)CC2)n1.
What is the InChIKey of 2-(1-butan-2-ylpyrazol-3-yl)-1-(4,4-difluorocyclohexyl)ethanone?
The InChIKey is KGCXIFCWGPHWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2N2O/c1-3-11(2)19-9-6-13(18-19)10-14(20)12-4-7-15(16,17)8-5-12/h6,9,11-12H,3-5,7-8,10H2,1-2H3.
What are the key properties of 2-(1-butan-2-ylpyrazol-3-yl)-1-(4,4-difluorocyclohexyl)ethanone?
2-(1-butan-2-ylpyrazol-3-yl)-1-(4,4-difluorocyclohexyl)ethanone has a molecular weight of 284.35 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butan-2-ylpyrazol-3-yl)-1-(4,4-difluorocyclohexyl)ethanone is sourced from PubChem (CID 105105449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).