2-methyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one

C14H13F3N2O3S — CID 58764996

IUPAC2-methyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one
SMILESCSCc1cc(OC(F)(F)F)ccc1C(=O)c1c[nH]n(C)c1=O
InChIInChI=1S/C14H13F3N2O3S/c1-19-13(21)11(6-18-19)12(20)10-4-3-9(22-14(15,16)17)5-8(10)7-23-2/h3-6,18H,7H2,1-2H3
InChIKeySVFINIVETFMLDD-UHFFFAOYSA-N
MW346.33 g/mol
LogP2.71
Rot. Bonds5

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

2-methyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one (PubChem CID 58764996) has the molecular formula C14H13F3N2O3S and a molecular weight of 346.33 g/mol. Its IUPAC name is 2-methyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-methyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one
PubChem CID58764996
Molecular FormulaC14H13F3N2O3S
Molecular Weight346.33 g/mol
Exact Mass346.06
IUPAC Name2-methyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one
SMILESCSCc1cc(OC(F)(F)F)ccc1C(=O)c1c[nH]n(C)c1=O
InChIInChI=1S/C14H13F3N2O3S/c1-19-13(21)11(6-18-19)12(20)10-4-3-9(22-14(15,16)17)5-8(10)7-23-2/h3-6,18H,7H2,1-2H3
InChIKeySVFINIVETFMLDD-UHFFFAOYSA-N
XLogP2.71
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one?
The IUPAC name of 2-methyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one (CID 58764996) is 2-methyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-methyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-methyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one is CSCc1cc(OC(F)(F)F)ccc1C(=O)c1c[nH]n(C)c1=O.
What is the InChIKey of 2-methyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one?
The InChIKey is SVFINIVETFMLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O3S/c1-19-13(21)11(6-18-19)12(20)10-4-3-9(22-14(15,16)17)5-8(10)7-23-2/h3-6,18H,7H2,1-2H3.
What are the key properties of 2-methyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one?
2-methyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one has a molecular weight of 346.33 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one is sourced from PubChem (CID 58764996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).