1-[2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]ethanone

C13H12F3N3O — CID 175920563

IUPAC1-[2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]ethanone
SMILESCC(=O)c1cccnc1-c1cn(CC(F)(F)F)nc1C
InChIInChI=1S/C13H12F3N3O/c1-8-11(6-19(18-8)7-13(14,15)16)12-10(9(2)20)4-3-5-17-12/h3-6H,7H2,1-2H3
InChIKeyOVPGTUWBUBPQKU-UHFFFAOYSA-N
MW283.25 g/mol
LogP3.02
Rot. Bonds3

About 1-[2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]ethanone

1-[2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]ethanone (PubChem CID 175920563) has the molecular formula C13H12F3N3O and a molecular weight of 283.25 g/mol. Its IUPAC name is 1-[2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]ethanone
PubChem CID175920563
Molecular FormulaC13H12F3N3O
Molecular Weight283.25 g/mol
Exact Mass283.09
IUPAC Name1-[2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]ethanone
SMILESCC(=O)c1cccnc1-c1cn(CC(F)(F)F)nc1C
InChIInChI=1S/C13H12F3N3O/c1-8-11(6-19(18-8)7-13(14,15)16)12-10(9(2)20)4-3-5-17-12/h3-6H,7H2,1-2H3
InChIKeyOVPGTUWBUBPQKU-UHFFFAOYSA-N
XLogP3.02
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]ethanone?
The IUPAC name of 1-[2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]ethanone (CID 175920563) is 1-[2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]ethanone?
The canonical SMILES for 1-[2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]ethanone is CC(=O)c1cccnc1-c1cn(CC(F)(F)F)nc1C.
What is the InChIKey of 1-[2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]ethanone?
The InChIKey is OVPGTUWBUBPQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O/c1-8-11(6-19(18-8)7-13(14,15)16)12-10(9(2)20)4-3-5-17-12/h3-6H,7H2,1-2H3.
What are the key properties of 1-[2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]ethanone?
1-[2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]ethanone has a molecular weight of 283.25 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]ethanone is sourced from PubChem (CID 175920563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).