2,5-dimethyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one

C15H15F3N2O3S — CID 58764978

IUPAC2,5-dimethyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one
SMILESCSCc1cc(OC(F)(F)F)ccc1C(=O)c1c(C)[nH]n(C)c1=O
InChIInChI=1S/C15H15F3N2O3S/c1-8-12(14(22)20(2)19-8)13(21)11-5-4-10(23-15(16,17)18)6-9(11)7-24-3/h4-6,19H,7H2,1-3H3
InChIKeyPCNTVLMURGCBOI-UHFFFAOYSA-N
MW360.36 g/mol
LogP3.01
Rot. Bonds5

About 2,5-dimethyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one

2,5-dimethyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one (PubChem CID 58764978) has the molecular formula C15H15F3N2O3S and a molecular weight of 360.36 g/mol. Its IUPAC name is 2,5-dimethyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2,5-dimethyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one
PubChem CID58764978
Molecular FormulaC15H15F3N2O3S
Molecular Weight360.36 g/mol
Exact Mass360.08
IUPAC Name2,5-dimethyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one
SMILESCSCc1cc(OC(F)(F)F)ccc1C(=O)c1c(C)[nH]n(C)c1=O
InChIInChI=1S/C15H15F3N2O3S/c1-8-12(14(22)20(2)19-8)13(21)11-5-4-10(23-15(16,17)18)6-9(11)7-24-3/h4-6,19H,7H2,1-3H3
InChIKeyPCNTVLMURGCBOI-UHFFFAOYSA-N
XLogP3.01
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one?
The IUPAC name of 2,5-dimethyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one (CID 58764978) is 2,5-dimethyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2,5-dimethyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one?
The canonical SMILES for 2,5-dimethyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one is CSCc1cc(OC(F)(F)F)ccc1C(=O)c1c(C)[nH]n(C)c1=O.
What is the InChIKey of 2,5-dimethyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one?
The InChIKey is PCNTVLMURGCBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O3S/c1-8-12(14(22)20(2)19-8)13(21)11-5-4-10(23-15(16,17)18)6-9(11)7-24-3/h4-6,19H,7H2,1-3H3.
What are the key properties of 2,5-dimethyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one?
2,5-dimethyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one has a molecular weight of 360.36 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one is sourced from PubChem (CID 58764978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).