2-propyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]heptan-1-one

C15H23F3N2O — CID 134578236

IUPAC2-propyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]heptan-1-one
SMILESCCCCCC(CCC)C(=O)c1ccn(CC(F)(F)F)n1
InChIInChI=1S/C15H23F3N2O/c1-3-5-6-8-12(7-4-2)14(21)13-9-10-20(19-13)11-15(16,17)18/h9-10,12H,3-8,11H2,1-2H3
InChIKeyMCJIHJVQLNMJHT-UHFFFAOYSA-N
MW304.36 g/mol
LogP4.62
Rot. Bonds9

About 2-propyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]heptan-1-one

2-propyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]heptan-1-one (PubChem CID 134578236) has the molecular formula C15H23F3N2O and a molecular weight of 304.36 g/mol. Its IUPAC name is 2-propyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]heptan-1-one.

Molecular Properties

Compound Name2-propyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]heptan-1-one
PubChem CID134578236
Molecular FormulaC15H23F3N2O
Molecular Weight304.36 g/mol
Exact Mass304.18
IUPAC Name2-propyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]heptan-1-one
SMILESCCCCCC(CCC)C(=O)c1ccn(CC(F)(F)F)n1
InChIInChI=1S/C15H23F3N2O/c1-3-5-6-8-12(7-4-2)14(21)13-9-10-20(19-13)11-15(16,17)18/h9-10,12H,3-8,11H2,1-2H3
InChIKeyMCJIHJVQLNMJHT-UHFFFAOYSA-N
XLogP4.62
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 54.62
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 2-propyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]heptan-1-one?
The IUPAC name of 2-propyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]heptan-1-one (CID 134578236) is 2-propyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]heptan-1-one.
What is the SMILES notation for 2-propyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]heptan-1-one?
The canonical SMILES for 2-propyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]heptan-1-one is CCCCCC(CCC)C(=O)c1ccn(CC(F)(F)F)n1.
What is the InChIKey of 2-propyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]heptan-1-one?
The InChIKey is MCJIHJVQLNMJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N2O/c1-3-5-6-8-12(7-4-2)14(21)13-9-10-20(19-13)11-15(16,17)18/h9-10,12H,3-8,11H2,1-2H3.
What are the key properties of 2-propyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]heptan-1-one?
2-propyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]heptan-1-one has a molecular weight of 304.36 g/mol, XLogP of 4.62, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]heptan-1-one is sourced from PubChem (CID 134578236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).