1-[3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]ethanone

C13H12F3N3OS — CID 2745226

IUPAC1-[3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]ethanone
SMILESCC(=O)n1nc(C)c(Sc2ccc(C(F)(F)F)cn2)c1C
InChIInChI=1S/C13H12F3N3OS/c1-7-12(8(2)19(18-7)9(3)20)21-11-5-4-10(6-17-11)13(14,15)16/h4-6H,1-3H3
InChIKeyJDYBRQNIZKYIEC-UHFFFAOYSA-N
MW315.32 g/mol
LogP3.73
Rot. Bonds2

About 1-[3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]ethanone

1-[3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]ethanone (PubChem CID 2745226) has the molecular formula C13H12F3N3OS and a molecular weight of 315.32 g/mol. Its IUPAC name is 1-[3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]ethanone
PubChem CID2745226
Molecular FormulaC13H12F3N3OS
Molecular Weight315.32 g/mol
Exact Mass315.07
IUPAC Name1-[3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]ethanone
SMILESCC(=O)n1nc(C)c(Sc2ccc(C(F)(F)F)cn2)c1C
InChIInChI=1S/C13H12F3N3OS/c1-7-12(8(2)19(18-7)9(3)20)21-11-5-4-10(6-17-11)13(14,15)16/h4-6H,1-3H3
InChIKeyJDYBRQNIZKYIEC-UHFFFAOYSA-N
XLogP3.73
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 6862341
2-(6-Pyridin-4-ylpyridazin-3-yl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 7162441
N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 6884677
3-{[3,5-dimethyl-4-(phenylthio)-1H-pyrazol-1-yl]carbonyl}pyridine
CID 723038
2-(6-Pyridin-3-ylpyridazin-3-yl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 7207376
2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]-5-(trifluoromethyl)pyridine
CID 2745213
Cyclopropyl-[3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]methanone
CID 2745227
[3,5-Dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone
CID 2745230
S-pyridin-2-yl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carbothioate
CID 2807995
2-Methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3,4-oxadiazole
CID 45862468
S-[5-(trifluoromethyl)-2-pyridinyl] 2-ethyl-5-methylpyrazole-3-carbothioate
CID 2744949
[3,5-Dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]-(4-methylphenyl)methanone
CID 2745228

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]ethanone?
The IUPAC name of 1-[3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]ethanone (CID 2745226) is 1-[3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]ethanone is CC(=O)n1nc(C)c(Sc2ccc(C(F)(F)F)cn2)c1C.
What is the InChIKey of 1-[3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]ethanone?
The InChIKey is JDYBRQNIZKYIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3OS/c1-7-12(8(2)19(18-7)9(3)20)21-11-5-4-10(6-17-11)13(14,15)16/h4-6H,1-3H3.
What are the key properties of 1-[3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]ethanone?
1-[3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]ethanone has a molecular weight of 315.32 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]ethanone is sourced from PubChem (CID 2745226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).