2-methyl-4-[(4-methylphenyl)sulfonylmethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one

C13H13F3N2O3S — CID 68883932

IUPAC2-methyl-4-[(4-methylphenyl)sulfonylmethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCc1ccc(S(=O)(=O)Cc2c(C(F)(F)F)[nH]n(C)c2=O)cc1
InChIInChI=1S/C13H13F3N2O3S/c1-8-3-5-9(6-4-8)22(20,21)7-10-11(13(14,15)16)17-18(2)12(10)19/h3-6,17H,7H2,1-2H3
InChIKeyPMIOVAGCWFKETR-UHFFFAOYSA-N
MW334.32 g/mol
LogP2.01
Rot. Bonds3

About 2-methyl-4-[(4-methylphenyl)sulfonylmethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one

2-methyl-4-[(4-methylphenyl)sulfonylmethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 68883932) has the molecular formula C13H13F3N2O3S and a molecular weight of 334.32 g/mol. Its IUPAC name is 2-methyl-4-[(4-methylphenyl)sulfonylmethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-methyl-4-[(4-methylphenyl)sulfonylmethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID68883932
Molecular FormulaC13H13F3N2O3S
Molecular Weight334.32 g/mol
Exact Mass334.06
IUPAC Name2-methyl-4-[(4-methylphenyl)sulfonylmethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCc1ccc(S(=O)(=O)Cc2c(C(F)(F)F)[nH]n(C)c2=O)cc1
InChIInChI=1S/C13H13F3N2O3S/c1-8-3-5-9(6-4-8)22(20,21)7-10-11(13(14,15)16)17-18(2)12(10)19/h3-6,17H,7H2,1-2H3
InChIKeyPMIOVAGCWFKETR-UHFFFAOYSA-N
XLogP2.01
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(4-methylphenyl)sulfonylmethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-methyl-4-[(4-methylphenyl)sulfonylmethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 68883932) is 2-methyl-4-[(4-methylphenyl)sulfonylmethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-methyl-4-[(4-methylphenyl)sulfonylmethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-methyl-4-[(4-methylphenyl)sulfonylmethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one is Cc1ccc(S(=O)(=O)Cc2c(C(F)(F)F)[nH]n(C)c2=O)cc1.
What is the InChIKey of 2-methyl-4-[(4-methylphenyl)sulfonylmethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is PMIOVAGCWFKETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O3S/c1-8-3-5-9(6-4-8)22(20,21)7-10-11(13(14,15)16)17-18(2)12(10)19/h3-6,17H,7H2,1-2H3.
What are the key properties of 2-methyl-4-[(4-methylphenyl)sulfonylmethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
2-methyl-4-[(4-methylphenyl)sulfonylmethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 334.32 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(4-methylphenyl)sulfonylmethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 68883932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).