1-(4,4-difluorocyclohexyl)-3-(2-methylpyrazol-3-yl)propan-1-one

C13H18F2N2O — CID 103024404

IUPAC1-(4,4-difluorocyclohexyl)-3-(2-methylpyrazol-3-yl)propan-1-one
SMILESCn1nccc1CCC(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C13H18F2N2O/c1-17-11(6-9-16-17)2-3-12(18)10-4-7-13(14,15)8-5-10/h6,9-10H,2-5,7-8H2,1H3
InChIKeyOQZAIOMJALCJKS-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.75
Rot. Bonds4

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

1-(4,4-difluorocyclohexyl)-3-(2-methylpyrazol-3-yl)propan-1-one (PubChem CID 103024404) has the molecular formula C13H18F2N2O and a molecular weight of 256.30 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-3-(2-methylpyrazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)-3-(2-methylpyrazol-3-yl)propan-1-one
PubChem CID103024404
Molecular FormulaC13H18F2N2O
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name1-(4,4-difluorocyclohexyl)-3-(2-methylpyrazol-3-yl)propan-1-one
SMILESCn1nccc1CCC(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C13H18F2N2O/c1-17-11(6-9-16-17)2-3-12(18)10-4-7-13(14,15)8-5-10/h6,9-10H,2-5,7-8H2,1H3
InChIKeyOQZAIOMJALCJKS-UHFFFAOYSA-N
XLogP2.75
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.75
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)-3-(2-methylpyrazol-3-yl)propan-1-one?
The IUPAC name of 1-(4,4-difluorocyclohexyl)-3-(2-methylpyrazol-3-yl)propan-1-one (CID 103024404) is 1-(4,4-difluorocyclohexyl)-3-(2-methylpyrazol-3-yl)propan-1-one.
What is the SMILES notation for 1-(4,4-difluorocyclohexyl)-3-(2-methylpyrazol-3-yl)propan-1-one?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)-3-(2-methylpyrazol-3-yl)propan-1-one is Cn1nccc1CCC(=O)C1CCC(F)(F)CC1.
What is the InChIKey of 1-(4,4-difluorocyclohexyl)-3-(2-methylpyrazol-3-yl)propan-1-one?
The InChIKey is OQZAIOMJALCJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O/c1-17-11(6-9-16-17)2-3-12(18)10-4-7-13(14,15)8-5-10/h6,9-10H,2-5,7-8H2,1H3.
What are the key properties of 1-(4,4-difluorocyclohexyl)-3-(2-methylpyrazol-3-yl)propan-1-one?
1-(4,4-difluorocyclohexyl)-3-(2-methylpyrazol-3-yl)propan-1-one has a molecular weight of 256.30 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorocyclohexyl)-3-(2-methylpyrazol-3-yl)propan-1-one is sourced from PubChem (CID 103024404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).