3-ethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]heptan-2-one

C13H19F3N2O — CID 146203772

IUPAC3-ethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]heptan-2-one
SMILESCCCCC(CC)C(=O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C13H19F3N2O/c1-3-5-6-10(4-2)11(19)9-18-8-7-12(17-18)13(14,15)16/h7-8,10H,3-6,9H2,1-2H3
InChIKeyNCZYJLTYXMJQGD-UHFFFAOYSA-N
MW276.30 g/mol
LogP3.69
Rot. Bonds7

About 3-ethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]heptan-2-one

3-ethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]heptan-2-one (PubChem CID 146203772) has the molecular formula C13H19F3N2O and a molecular weight of 276.30 g/mol. Its IUPAC name is 3-ethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]heptan-2-one.

Molecular Properties

Compound Name3-ethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]heptan-2-one
PubChem CID146203772
Molecular FormulaC13H19F3N2O
Molecular Weight276.30 g/mol
Exact Mass276.14
IUPAC Name3-ethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]heptan-2-one
SMILESCCCCC(CC)C(=O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C13H19F3N2O/c1-3-5-6-10(4-2)11(19)9-18-8-7-12(17-18)13(14,15)16/h7-8,10H,3-6,9H2,1-2H3
InChIKeyNCZYJLTYXMJQGD-UHFFFAOYSA-N
XLogP3.69
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]heptan-2-one?
The IUPAC name of 3-ethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]heptan-2-one (CID 146203772) is 3-ethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]heptan-2-one.
What is the SMILES notation for 3-ethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]heptan-2-one?
The canonical SMILES for 3-ethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]heptan-2-one is CCCCC(CC)C(=O)Cn1ccc(C(F)(F)F)n1.
What is the InChIKey of 3-ethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]heptan-2-one?
The InChIKey is NCZYJLTYXMJQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O/c1-3-5-6-10(4-2)11(19)9-18-8-7-12(17-18)13(14,15)16/h7-8,10H,3-6,9H2,1-2H3.
What are the key properties of 3-ethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]heptan-2-one?
3-ethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]heptan-2-one has a molecular weight of 276.30 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]heptan-2-one is sourced from PubChem (CID 146203772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).