2-(3,3-difluorocyclohexyl)-1-(5-methoxy-1-methylpyrazol-3-yl)ethanone

C13H18F2N2O2 — CID 114255314

IUPAC2-(3,3-difluorocyclohexyl)-1-(5-methoxy-1-methylpyrazol-3-yl)ethanone
SMILESCOc1cc(C(=O)CC2CCCC(F)(F)C2)nn1C
InChIInChI=1S/C13H18F2N2O2/c1-17-12(19-2)7-10(16-17)11(18)6-9-4-3-5-13(14,15)8-9/h7,9H,3-6,8H2,1-2H3
InChIKeyDHHDZDBZRVSLRX-UHFFFAOYSA-N
MW272.29 g/mol
LogP2.83
Rot. Bonds4

About 2-(3,3-difluorocyclohexyl)-1-(5-methoxy-1-methylpyrazol-3-yl)ethanone

2-(3,3-difluorocyclohexyl)-1-(5-methoxy-1-methylpyrazol-3-yl)ethanone (PubChem CID 114255314) has the molecular formula C13H18F2N2O2 and a molecular weight of 272.29 g/mol. Its IUPAC name is 2-(3,3-difluorocyclohexyl)-1-(5-methoxy-1-methylpyrazol-3-yl)ethanone.

Molecular Properties

Compound Name2-(3,3-difluorocyclohexyl)-1-(5-methoxy-1-methylpyrazol-3-yl)ethanone
PubChem CID114255314
Molecular FormulaC13H18F2N2O2
Molecular Weight272.29 g/mol
Exact Mass272.13
IUPAC Name2-(3,3-difluorocyclohexyl)-1-(5-methoxy-1-methylpyrazol-3-yl)ethanone
SMILESCOc1cc(C(=O)CC2CCCC(F)(F)C2)nn1C
InChIInChI=1S/C13H18F2N2O2/c1-17-12(19-2)7-10(16-17)11(18)6-9-4-3-5-13(14,15)8-9/h7,9H,3-6,8H2,1-2H3
InChIKeyDHHDZDBZRVSLRX-UHFFFAOYSA-N
XLogP2.83
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(3,3-difluorocyclohexyl)-1-(5-methoxy-1-methylpyrazol-3-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluorocyclohexyl)-1-(5-methoxy-1-methylpyrazol-3-yl)ethanone?
The IUPAC name of 2-(3,3-difluorocyclohexyl)-1-(5-methoxy-1-methylpyrazol-3-yl)ethanone (CID 114255314) is 2-(3,3-difluorocyclohexyl)-1-(5-methoxy-1-methylpyrazol-3-yl)ethanone.
What is the SMILES notation for 2-(3,3-difluorocyclohexyl)-1-(5-methoxy-1-methylpyrazol-3-yl)ethanone?
The canonical SMILES for 2-(3,3-difluorocyclohexyl)-1-(5-methoxy-1-methylpyrazol-3-yl)ethanone is COc1cc(C(=O)CC2CCCC(F)(F)C2)nn1C.
What is the InChIKey of 2-(3,3-difluorocyclohexyl)-1-(5-methoxy-1-methylpyrazol-3-yl)ethanone?
The InChIKey is DHHDZDBZRVSLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O2/c1-17-12(19-2)7-10(16-17)11(18)6-9-4-3-5-13(14,15)8-9/h7,9H,3-6,8H2,1-2H3.
What are the key properties of 2-(3,3-difluorocyclohexyl)-1-(5-methoxy-1-methylpyrazol-3-yl)ethanone?
2-(3,3-difluorocyclohexyl)-1-(5-methoxy-1-methylpyrazol-3-yl)ethanone has a molecular weight of 272.29 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluorocyclohexyl)-1-(5-methoxy-1-methylpyrazol-3-yl)ethanone is sourced from PubChem (CID 114255314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).