2-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonyl-5-phenylpyrazol-3-one

C18H18N2O4S — CID 11132085

IUPAC2-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonyl-5-phenylpyrazol-3-one
SMILESCc1ccc(S(=O)(=O)n2c(-c3ccccc3)cc(=O)n2CCO)cc1
InChIInChI=1S/C18H18N2O4S/c1-14-7-9-16(10-8-14)25(23,24)20-17(15-5-3-2-4-6-15)13-18(22)19(20)11-12-21/h2-10,13,21H,11-12H2,1H3
InChIKeyFLLOSEOEAAXEOC-UHFFFAOYSA-N
MW358.42 g/mol
LogP1.85
Rot. Bonds5

About 2-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonyl-5-phenylpyrazol-3-one

2-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonyl-5-phenylpyrazol-3-one (PubChem CID 11132085) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonyl-5-phenylpyrazol-3-one.

Molecular Properties

Compound Name2-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonyl-5-phenylpyrazol-3-one
PubChem CID11132085
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name2-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonyl-5-phenylpyrazol-3-one
SMILESCc1ccc(S(=O)(=O)n2c(-c3ccccc3)cc(=O)n2CCO)cc1
InChIInChI=1S/C18H18N2O4S/c1-14-7-9-16(10-8-14)25(23,24)20-17(15-5-3-2-4-6-15)13-18(22)19(20)11-12-21/h2-10,13,21H,11-12H2,1H3
InChIKeyFLLOSEOEAAXEOC-UHFFFAOYSA-N
XLogP1.85
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonyl-5-phenylpyrazol-3-one?
The IUPAC name of 2-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonyl-5-phenylpyrazol-3-one (CID 11132085) is 2-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonyl-5-phenylpyrazol-3-one.
What is the SMILES notation for 2-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonyl-5-phenylpyrazol-3-one?
The canonical SMILES for 2-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonyl-5-phenylpyrazol-3-one is Cc1ccc(S(=O)(=O)n2c(-c3ccccc3)cc(=O)n2CCO)cc1.
What is the InChIKey of 2-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonyl-5-phenylpyrazol-3-one?
The InChIKey is FLLOSEOEAAXEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-14-7-9-16(10-8-14)25(23,24)20-17(15-5-3-2-4-6-15)13-18(22)19(20)11-12-21/h2-10,13,21H,11-12H2,1H3.
What are the key properties of 2-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonyl-5-phenylpyrazol-3-one?
2-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonyl-5-phenylpyrazol-3-one has a molecular weight of 358.42 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonyl-5-phenylpyrazol-3-one is sourced from PubChem (CID 11132085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).