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

C14H15F3N2O2S — CID 162578977

IUPAC2-methyl-4-[[2-(methylsulfanylmethyl)-4-(trifluoromethoxy)phenyl]methyl]-1H-pyrazol-3-one
SMILESCSCc1cc(OC(F)(F)F)ccc1Cc1c[nH]n(C)c1=O
InChIInChI=1S/C14H15F3N2O2S/c1-19-13(20)10(7-18-19)5-9-3-4-12(21-14(15,16)17)6-11(9)8-22-2/h3-4,6-7,18H,5,8H2,1-2H3
InChIKeyNXHXIUPCBHCTIH-UHFFFAOYSA-N
MW332.35 g/mol
LogP3.07
Rot. Bonds5

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

2-methyl-4-[[2-(methylsulfanylmethyl)-4-(trifluoromethoxy)phenyl]methyl]-1H-pyrazol-3-one (PubChem CID 162578977) has the molecular formula C14H15F3N2O2S and a molecular weight of 332.35 g/mol. Its IUPAC name is 2-methyl-4-[[2-(methylsulfanylmethyl)-4-(trifluoromethoxy)phenyl]methyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-methyl-4-[[2-(methylsulfanylmethyl)-4-(trifluoromethoxy)phenyl]methyl]-1H-pyrazol-3-one
PubChem CID162578977
Molecular FormulaC14H15F3N2O2S
Molecular Weight332.35 g/mol
Exact Mass332.08
IUPAC Name2-methyl-4-[[2-(methylsulfanylmethyl)-4-(trifluoromethoxy)phenyl]methyl]-1H-pyrazol-3-one
SMILESCSCc1cc(OC(F)(F)F)ccc1Cc1c[nH]n(C)c1=O
InChIInChI=1S/C14H15F3N2O2S/c1-19-13(20)10(7-18-19)5-9-3-4-12(21-14(15,16)17)6-11(9)8-22-2/h3-4,6-7,18H,5,8H2,1-2H3
InChIKeyNXHXIUPCBHCTIH-UHFFFAOYSA-N
XLogP3.07
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[2-(methylsulfanylmethyl)-4-(trifluoromethoxy)phenyl]methyl]-1H-pyrazol-3-one?
The IUPAC name of 2-methyl-4-[[2-(methylsulfanylmethyl)-4-(trifluoromethoxy)phenyl]methyl]-1H-pyrazol-3-one (CID 162578977) is 2-methyl-4-[[2-(methylsulfanylmethyl)-4-(trifluoromethoxy)phenyl]methyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-methyl-4-[[2-(methylsulfanylmethyl)-4-(trifluoromethoxy)phenyl]methyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-methyl-4-[[2-(methylsulfanylmethyl)-4-(trifluoromethoxy)phenyl]methyl]-1H-pyrazol-3-one is CSCc1cc(OC(F)(F)F)ccc1Cc1c[nH]n(C)c1=O.
What is the InChIKey of 2-methyl-4-[[2-(methylsulfanylmethyl)-4-(trifluoromethoxy)phenyl]methyl]-1H-pyrazol-3-one?
The InChIKey is NXHXIUPCBHCTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O2S/c1-19-13(20)10(7-18-19)5-9-3-4-12(21-14(15,16)17)6-11(9)8-22-2/h3-4,6-7,18H,5,8H2,1-2H3.
What are the key properties of 2-methyl-4-[[2-(methylsulfanylmethyl)-4-(trifluoromethoxy)phenyl]methyl]-1H-pyrazol-3-one?
2-methyl-4-[[2-(methylsulfanylmethyl)-4-(trifluoromethoxy)phenyl]methyl]-1H-pyrazol-3-one has a molecular weight of 332.35 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[2-(methylsulfanylmethyl)-4-(trifluoromethoxy)phenyl]methyl]-1H-pyrazol-3-one is sourced from PubChem (CID 162578977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).