4-[(4-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one

C12H11F3N2O3S — CID 10519715

IUPAC4-[(4-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
SMILESCS(=O)(=O)c1ccc(Cc2c(C(F)(F)F)[nH][nH]c2=O)cc1
InChIInChI=1S/C12H11F3N2O3S/c1-21(19,20)8-4-2-7(3-5-8)6-9-10(12(13,14)15)16-17-11(9)18/h2-5H,6H2,1H3,(H2,16,17,18)
InChIKeyXPFNGQZNQWPZJK-UHFFFAOYSA-N
MW320.29 g/mol
LogP1.72
Rot. Bonds3

About 4-[(4-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one

4-[(4-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one (PubChem CID 10519715) has the molecular formula C12H11F3N2O3S and a molecular weight of 320.29 g/mol. Its IUPAC name is 4-[(4-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(4-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
PubChem CID10519715
Molecular FormulaC12H11F3N2O3S
Molecular Weight320.29 g/mol
Exact Mass320.04
IUPAC Name4-[(4-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
SMILESCS(=O)(=O)c1ccc(Cc2c(C(F)(F)F)[nH][nH]c2=O)cc1
InChIInChI=1S/C12H11F3N2O3S/c1-21(19,20)8-4-2-7(3-5-8)6-9-10(12(13,14)15)16-17-11(9)18/h2-5H,6H2,1H3,(H2,16,17,18)
InChIKeyXPFNGQZNQWPZJK-UHFFFAOYSA-N
XLogP1.72
TPSA82.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(4-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one (CID 10519715) is 4-[(4-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[(4-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(4-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one is CS(=O)(=O)c1ccc(Cc2c(C(F)(F)F)[nH][nH]c2=O)cc1.
What is the InChIKey of 4-[(4-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The InChIKey is XPFNGQZNQWPZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O3S/c1-21(19,20)8-4-2-7(3-5-8)6-9-10(12(13,14)15)16-17-11(9)18/h2-5H,6H2,1H3,(H2,16,17,18).
What are the key properties of 4-[(4-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
4-[(4-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one has a molecular weight of 320.29 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 10519715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).