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

C12H11F3N2O2S — CID 10756878

IUPAC4-[(4-methylsulfinylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
SMILESCS(=O)c1ccc(Cc2c(C(F)(F)F)[nH][nH]c2=O)cc1
InChIInChI=1S/C12H11F3N2O2S/c1-20(19)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)
InChIKeyYLXNNDAIIWAPNK-UHFFFAOYSA-N
MW304.29 g/mol
LogP2.05
Rot. Bonds3

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

4-[(4-methylsulfinylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one (PubChem CID 10756878) has the molecular formula C12H11F3N2O2S and a molecular weight of 304.29 g/mol. Its IUPAC name is 4-[(4-methylsulfinylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(4-methylsulfinylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
PubChem CID10756878
Molecular FormulaC12H11F3N2O2S
Molecular Weight304.29 g/mol
Exact Mass304.05
IUPAC Name4-[(4-methylsulfinylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
SMILESCS(=O)c1ccc(Cc2c(C(F)(F)F)[nH][nH]c2=O)cc1
InChIInChI=1S/C12H11F3N2O2S/c1-20(19)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)
InChIKeyYLXNNDAIIWAPNK-UHFFFAOYSA-N
XLogP2.05
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylsulfinylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(4-methylsulfinylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one (CID 10756878) is 4-[(4-methylsulfinylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[(4-methylsulfinylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(4-methylsulfinylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one is CS(=O)c1ccc(Cc2c(C(F)(F)F)[nH][nH]c2=O)cc1.
What is the InChIKey of 4-[(4-methylsulfinylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The InChIKey is YLXNNDAIIWAPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O2S/c1-20(19)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-methylsulfinylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
4-[(4-methylsulfinylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one has a molecular weight of 304.29 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylsulfinylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 10756878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).