4-[2-methoxy-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-2-methyl-1H-pyrazol-3-one

C14H13F3N2O4S — CID 67980278

IUPAC4-[2-methoxy-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCOc1c(C(=O)c2c[nH]n(C)c2=O)ccc(C(F)(F)F)c1S(C)=O
InChIInChI=1S/C14H13F3N2O4S/c1-19-13(21)8(6-18-19)10(20)7-4-5-9(14(15,16)17)12(24(3)22)11(7)23-2/h4-6,18H,1-3H3
InChIKeyLRYFFLKIJUXJCP-UHFFFAOYSA-N
MW362.33 g/mol
LogP1.71
Rot. Bonds4

About 4-[2-methoxy-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-2-methyl-1H-pyrazol-3-one

4-[2-methoxy-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-2-methyl-1H-pyrazol-3-one (PubChem CID 67980278) has the molecular formula C14H13F3N2O4S and a molecular weight of 362.33 g/mol. Its IUPAC name is 4-[2-methoxy-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2-methoxy-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-2-methyl-1H-pyrazol-3-one
PubChem CID67980278
Molecular FormulaC14H13F3N2O4S
Molecular Weight362.33 g/mol
Exact Mass362.05
IUPAC Name4-[2-methoxy-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCOc1c(C(=O)c2c[nH]n(C)c2=O)ccc(C(F)(F)F)c1S(C)=O
InChIInChI=1S/C14H13F3N2O4S/c1-19-13(21)8(6-18-19)10(20)7-4-5-9(14(15,16)17)12(24(3)22)11(7)23-2/h4-6,18H,1-3H3
InChIKeyLRYFFLKIJUXJCP-UHFFFAOYSA-N
XLogP1.71
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[2-methoxy-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-2-methyl-1H-pyrazol-3-one (CID 67980278) is 4-[2-methoxy-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2-methoxy-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[2-methoxy-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-2-methyl-1H-pyrazol-3-one is COc1c(C(=O)c2c[nH]n(C)c2=O)ccc(C(F)(F)F)c1S(C)=O.
What is the InChIKey of 4-[2-methoxy-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-2-methyl-1H-pyrazol-3-one?
The InChIKey is LRYFFLKIJUXJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O4S/c1-19-13(21)8(6-18-19)10(20)7-4-5-9(14(15,16)17)12(24(3)22)11(7)23-2/h4-6,18H,1-3H3.
What are the key properties of 4-[2-methoxy-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-2-methyl-1H-pyrazol-3-one?
4-[2-methoxy-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-2-methyl-1H-pyrazol-3-one has a molecular weight of 362.33 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxy-3-methylsulfinyl-4-(trifluoromethyl)benzoyl]-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 67980278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).