1-[6-methyl-2-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]ethanone

C14H14F3N3O — CID 168991911

IUPAC1-[6-methyl-2-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]ethanone
SMILESCC(=O)c1ccc(C)nc1-c1cnn(CC(F)(F)F)c1C
InChIInChI=1S/C14H14F3N3O/c1-8-4-5-11(10(3)21)13(19-8)12-6-18-20(9(12)2)7-14(15,16)17/h4-6H,7H2,1-3H3
InChIKeyIOTYQFUJKDBLJW-UHFFFAOYSA-N
MW297.28 g/mol
LogP3.33
Rot. Bonds3

About 1-[6-methyl-2-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]ethanone

1-[6-methyl-2-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]ethanone (PubChem CID 168991911) has the molecular formula C14H14F3N3O and a molecular weight of 297.28 g/mol. Its IUPAC name is 1-[6-methyl-2-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[6-methyl-2-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]ethanone
PubChem CID168991911
Molecular FormulaC14H14F3N3O
Molecular Weight297.28 g/mol
Exact Mass297.11
IUPAC Name1-[6-methyl-2-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]ethanone
SMILESCC(=O)c1ccc(C)nc1-c1cnn(CC(F)(F)F)c1C
InChIInChI=1S/C14H14F3N3O/c1-8-4-5-11(10(3)21)13(19-8)12-6-18-20(9(12)2)7-14(15,16)17/h4-6H,7H2,1-3H3
InChIKeyIOTYQFUJKDBLJW-UHFFFAOYSA-N
XLogP3.33
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6-methyl-2-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]ethanone?
The IUPAC name of 1-[6-methyl-2-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]ethanone (CID 168991911) is 1-[6-methyl-2-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[6-methyl-2-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]ethanone?
The canonical SMILES for 1-[6-methyl-2-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]ethanone is CC(=O)c1ccc(C)nc1-c1cnn(CC(F)(F)F)c1C.
What is the InChIKey of 1-[6-methyl-2-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]ethanone?
The InChIKey is IOTYQFUJKDBLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O/c1-8-4-5-11(10(3)21)13(19-8)12-6-18-20(9(12)2)7-14(15,16)17/h4-6H,7H2,1-3H3.
What are the key properties of 1-[6-methyl-2-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]ethanone?
1-[6-methyl-2-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]ethanone has a molecular weight of 297.28 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-methyl-2-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]ethanone is sourced from PubChem (CID 168991911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).