1-[5-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone

C13H12F3N3O — CID 2806024

IUPAC1-[5-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone
SMILESCC(=O)c1cnn(-c2cc(C(F)(F)F)cc(C)n2)c1C
InChIInChI=1S/C13H12F3N3O/c1-7-4-10(13(14,15)16)5-12(18-7)19-8(2)11(6-17-19)9(3)20/h4-6H,1-3H3
InChIKeyNHZFZBDZQFGQKO-UHFFFAOYSA-N
MW283.25 g/mol
LogP3.11
Rot. Bonds2

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

1-[5-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone (PubChem CID 2806024) has the molecular formula C13H12F3N3O and a molecular weight of 283.25 g/mol. Its IUPAC name is 1-[5-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[5-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone
PubChem CID2806024
Molecular FormulaC13H12F3N3O
Molecular Weight283.25 g/mol
Exact Mass283.09
IUPAC Name1-[5-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone
SMILESCC(=O)c1cnn(-c2cc(C(F)(F)F)cc(C)n2)c1C
InChIInChI=1S/C13H12F3N3O/c1-7-4-10(13(14,15)16)5-12(18-7)19-8(2)11(6-17-19)9(3)20/h4-6H,1-3H3
InChIKeyNHZFZBDZQFGQKO-UHFFFAOYSA-N
XLogP3.11
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone?
The IUPAC name of 1-[5-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone (CID 2806024) is 1-[5-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[5-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone?
The canonical SMILES for 1-[5-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone is CC(=O)c1cnn(-c2cc(C(F)(F)F)cc(C)n2)c1C.
What is the InChIKey of 1-[5-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone?
The InChIKey is NHZFZBDZQFGQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O/c1-7-4-10(13(14,15)16)5-12(18-7)19-8(2)11(6-17-19)9(3)20/h4-6H,1-3H3.
What are the key properties of 1-[5-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone?
1-[5-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone has a molecular weight of 283.25 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethanone is sourced from PubChem (CID 2806024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).