2-methyl-4-(phenylsulfanylmethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one

C12H11F3N2OS — CID 91443526

IUPAC2-methyl-4-(phenylsulfanylmethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCn1[nH]c(C(F)(F)F)c(CSc2ccccc2)c1=O
InChIInChI=1S/C12H11F3N2OS/c1-17-11(18)9(10(16-17)12(13,14)15)7-19-8-5-3-2-4-6-8/h2-6,16H,7H2,1H3
InChIKeyFUHJTLSVXAXBFS-UHFFFAOYSA-N
MW288.29 g/mol
LogP3.02
Rot. Bonds3

About 2-methyl-4-(phenylsulfanylmethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one

2-methyl-4-(phenylsulfanylmethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 91443526) has the molecular formula C12H11F3N2OS and a molecular weight of 288.29 g/mol. Its IUPAC name is 2-methyl-4-(phenylsulfanylmethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-methyl-4-(phenylsulfanylmethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID91443526
Molecular FormulaC12H11F3N2OS
Molecular Weight288.29 g/mol
Exact Mass288.05
IUPAC Name2-methyl-4-(phenylsulfanylmethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCn1[nH]c(C(F)(F)F)c(CSc2ccccc2)c1=O
InChIInChI=1S/C12H11F3N2OS/c1-17-11(18)9(10(16-17)12(13,14)15)7-19-8-5-3-2-4-6-8/h2-6,16H,7H2,1H3
InChIKeyFUHJTLSVXAXBFS-UHFFFAOYSA-N
XLogP3.02
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(phenylsulfanylmethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-methyl-4-(phenylsulfanylmethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 91443526) is 2-methyl-4-(phenylsulfanylmethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-methyl-4-(phenylsulfanylmethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-methyl-4-(phenylsulfanylmethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one is Cn1[nH]c(C(F)(F)F)c(CSc2ccccc2)c1=O.
What is the InChIKey of 2-methyl-4-(phenylsulfanylmethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is FUHJTLSVXAXBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2OS/c1-17-11(18)9(10(16-17)12(13,14)15)7-19-8-5-3-2-4-6-8/h2-6,16H,7H2,1H3.
What are the key properties of 2-methyl-4-(phenylsulfanylmethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
2-methyl-4-(phenylsulfanylmethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 288.29 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(phenylsulfanylmethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 91443526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).