2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1-pyridin-3-ylethanone

C12H10F3N3O — CID 168991838

IUPAC2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1-pyridin-3-ylethanone
SMILESCn1nc(C(F)(F)F)cc1CC(=O)c1cccnc1
InChIInChI=1S/C12H10F3N3O/c1-18-9(6-11(17-18)12(13,14)15)5-10(19)8-3-2-4-16-7-8/h2-4,6-7H,5H2,1H3
InChIKeyLUPGKTVTISKBFK-UHFFFAOYSA-N
MW269.23 g/mol
LogP2.26
Rot. Bonds3

About 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1-pyridin-3-ylethanone

2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1-pyridin-3-ylethanone (PubChem CID 168991838) has the molecular formula C12H10F3N3O and a molecular weight of 269.23 g/mol. Its IUPAC name is 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1-pyridin-3-ylethanone.

Molecular Properties

Compound Name2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1-pyridin-3-ylethanone
PubChem CID168991838
Molecular FormulaC12H10F3N3O
Molecular Weight269.23 g/mol
Exact Mass269.08
IUPAC Name2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1-pyridin-3-ylethanone
SMILESCn1nc(C(F)(F)F)cc1CC(=O)c1cccnc1
InChIInChI=1S/C12H10F3N3O/c1-18-9(6-11(17-18)12(13,14)15)5-10(19)8-3-2-4-16-7-8/h2-4,6-7H,5H2,1H3
InChIKeyLUPGKTVTISKBFK-UHFFFAOYSA-N
XLogP2.26
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-pyridin-3-yl-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 105081186
2-(2-oxo-2-pyridin-3-ylethyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 146025397
4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-dione;hydrochloride
CID 163330137
2-(4-tert-butyl-2,6-dimethylphenyl)-1-pyridin-3-ylethanone
CID 60924746
3-(2-methylpyrazol-3-yl)-1-pyridin-3-ylpropan-1-one
CID 103007247
N-(3-tert-butyl-1-methylpyrazol-5-yl)pyridine-3-carboxamide
CID 39965447
2-(2-bromophenyl)-1-pyridin-3-ylethanone
CID 60797587
2-tert-butylsulfanyl-1-pyridin-3-ylethanone
CID 65133934
2-(3-fluorophenyl)-1-pyridin-3-ylethanone
CID 60797988
2-(1-propan-2-ylpyrazol-3-yl)-1-pyridin-3-ylethanone
CID 64772423
2-chloro-N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]acetamide
CID 166407820
2-(4-chloro-2-fluorophenyl)-1-pyridin-3-ylethanone
CID 114853626

Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1-pyridin-3-ylethanone?
The IUPAC name of 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1-pyridin-3-ylethanone (CID 168991838) is 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1-pyridin-3-ylethanone.
What is the SMILES notation for 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1-pyridin-3-ylethanone?
The canonical SMILES for 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1-pyridin-3-ylethanone is Cn1nc(C(F)(F)F)cc1CC(=O)c1cccnc1.
What is the InChIKey of 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1-pyridin-3-ylethanone?
The InChIKey is LUPGKTVTISKBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O/c1-18-9(6-11(17-18)12(13,14)15)5-10(19)8-3-2-4-16-7-8/h2-4,6-7H,5H2,1H3.
What are the key properties of 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1-pyridin-3-ylethanone?
2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1-pyridin-3-ylethanone has a molecular weight of 269.23 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1-pyridin-3-ylethanone is sourced from PubChem (CID 168991838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).