1-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]heptan-1-one

C13H20F2N2O — CID 134578127

IUPAC1-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]heptan-1-one
SMILESCCCCCCC(=O)c1cn(CC(F)F)nc1C
InChIInChI=1S/C13H20F2N2O/c1-3-4-5-6-7-12(18)11-8-17(9-13(14)15)16-10(11)2/h8,13H,3-7,9H2,1-2H3
InChIKeyKNUSFHLUIMEHHJ-UHFFFAOYSA-N
MW258.31 g/mol
LogP3.61
Rot. Bonds8

About 1-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]heptan-1-one

1-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]heptan-1-one (PubChem CID 134578127) has the molecular formula C13H20F2N2O and a molecular weight of 258.31 g/mol. Its IUPAC name is 1-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]heptan-1-one.

Molecular Properties

Compound Name1-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]heptan-1-one
PubChem CID134578127
Molecular FormulaC13H20F2N2O
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name1-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]heptan-1-one
SMILESCCCCCCC(=O)c1cn(CC(F)F)nc1C
InChIInChI=1S/C13H20F2N2O/c1-3-4-5-6-7-12(18)11-8-17(9-13(14)15)16-10(11)2/h8,13H,3-7,9H2,1-2H3
InChIKeyKNUSFHLUIMEHHJ-UHFFFAOYSA-N
XLogP3.61
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]heptan-1-one?
The IUPAC name of 1-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]heptan-1-one (CID 134578127) is 1-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]heptan-1-one.
What is the SMILES notation for 1-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]heptan-1-one?
The canonical SMILES for 1-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]heptan-1-one is CCCCCCC(=O)c1cn(CC(F)F)nc1C.
What is the InChIKey of 1-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]heptan-1-one?
The InChIKey is KNUSFHLUIMEHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N2O/c1-3-4-5-6-7-12(18)11-8-17(9-13(14)15)16-10(11)2/h8,13H,3-7,9H2,1-2H3.
What are the key properties of 1-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]heptan-1-one?
1-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]heptan-1-one has a molecular weight of 258.31 g/mol, XLogP of 3.61, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]heptan-1-one is sourced from PubChem (CID 134578127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).