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

C10H13F3N2O — CID 155224835

IUPAC1-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pentan-3-one
SMILESCCC(=O)CCc1ccnn1CC(F)(F)F
InChIInChI=1S/C10H13F3N2O/c1-2-9(16)4-3-8-5-6-14-15(8)7-10(11,12)13/h5-6H,2-4,7H2,1H3
InChIKeyKBUQSRXSCIKQDI-UHFFFAOYSA-N
MW234.22 g/mol
LogP2.36
Rot. Bonds5

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

1-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pentan-3-one (PubChem CID 155224835) has the molecular formula C10H13F3N2O and a molecular weight of 234.22 g/mol. Its IUPAC name is 1-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pentan-3-one.

Molecular Properties

Compound Name1-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pentan-3-one
PubChem CID155224835
Molecular FormulaC10H13F3N2O
Molecular Weight234.22 g/mol
Exact Mass234.10
IUPAC Name1-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pentan-3-one
SMILESCCC(=O)CCc1ccnn1CC(F)(F)F
InChIInChI=1S/C10H13F3N2O/c1-2-9(16)4-3-8-5-6-14-15(8)7-10(11,12)13/h5-6H,2-4,7H2,1H3
InChIKeyKBUQSRXSCIKQDI-UHFFFAOYSA-N
XLogP2.36
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pentan-3-one?
The IUPAC name of 1-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pentan-3-one (CID 155224835) is 1-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pentan-3-one.
What is the SMILES notation for 1-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pentan-3-one?
The canonical SMILES for 1-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pentan-3-one is CCC(=O)CCc1ccnn1CC(F)(F)F.
What is the InChIKey of 1-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pentan-3-one?
The InChIKey is KBUQSRXSCIKQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O/c1-2-9(16)4-3-8-5-6-14-15(8)7-10(11,12)13/h5-6H,2-4,7H2,1H3.
What are the key properties of 1-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pentan-3-one?
1-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pentan-3-one has a molecular weight of 234.22 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pentan-3-one is sourced from PubChem (CID 155224835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).