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

C17H16F6N4O2S — CID 161329592

IUPAC2-methyl-4-(phenylsulfanylmethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one;2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCn1[nH]c(C(F)(F)F)c(CSc2ccccc2)c1=O.Cn1[nH]c(C(F)(F)F)cc1=O
InChIInChI=1S/C12H11F3N2OS.C5H5F3N2O/c1-17-11(18)9(10(16-17)12(13,14)15)7-19-8-5-3-2-4-6-8;1-10-4(11)2-3(9-10)5(6,7)8/h2-6,16H,7H2,1H3;2,9H,1H3
InChIKeyOYEXWGFTZVPJDX-UHFFFAOYSA-N
MW454.40 g/mol
LogP3.76
Rot. Bonds3

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

2-methyl-4-(phenylsulfanylmethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one;2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 161329592) has the molecular formula C17H16F6N4O2S and a molecular weight of 454.40 g/mol. Its IUPAC name is 2-methyl-4-(phenylsulfanylmethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one;2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-methyl-4-(phenylsulfanylmethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one;2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID161329592
Molecular FormulaC17H16F6N4O2S
Molecular Weight454.40 g/mol
Exact Mass454.09
IUPAC Name2-methyl-4-(phenylsulfanylmethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one;2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCn1[nH]c(C(F)(F)F)c(CSc2ccccc2)c1=O.Cn1[nH]c(C(F)(F)F)cc1=O
InChIInChI=1S/C12H11F3N2OS.C5H5F3N2O/c1-17-11(18)9(10(16-17)12(13,14)15)7-19-8-5-3-2-4-6-8;1-10-4(11)2-3(9-10)5(6,7)8/h2-6,16H,7H2,1H3;2,9H,1H3
InChIKeyOYEXWGFTZVPJDX-UHFFFAOYSA-N
XLogP3.76
TPSA75.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.40
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(phenylsulfanylmethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one;2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-methyl-4-(phenylsulfanylmethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one;2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 161329592) is 2-methyl-4-(phenylsulfanylmethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one;2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-methyl-4-(phenylsulfanylmethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one;2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-methyl-4-(phenylsulfanylmethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one;2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one is Cn1[nH]c(C(F)(F)F)c(CSc2ccccc2)c1=O.Cn1[nH]c(C(F)(F)F)cc1=O.
What is the InChIKey of 2-methyl-4-(phenylsulfanylmethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one;2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is OYEXWGFTZVPJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2OS.C5H5F3N2O/c1-17-11(18)9(10(16-17)12(13,14)15)7-19-8-5-3-2-4-6-8;1-10-4(11)2-3(9-10)5(6,7)8/h2-6,16H,7H2,1H3;2,9H,1H3.
What are the key properties of 2-methyl-4-(phenylsulfanylmethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one;2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
2-methyl-4-(phenylsulfanylmethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one;2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 454.40 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(phenylsulfanylmethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one;2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 161329592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).