5-methyl-2-(4-methylsulfonylphenyl)-4-(1-sulfanylbutyl)-1H-pyrazol-3-one

C15H20N2O3S2 — CID 170310382

IUPAC5-methyl-2-(4-methylsulfonylphenyl)-4-(1-sulfanylbutyl)-1H-pyrazol-3-one
SMILESCCCC(S)c1c(C)[nH]n(-c2ccc(S(C)(=O)=O)cc2)c1=O
InChIInChI=1S/C15H20N2O3S2/c1-4-5-13(21)14-10(2)16-17(15(14)18)11-6-8-12(9-7-11)22(3,19)20/h6-9,13,16,21H,4-5H2,1-3H3
InChIKeyPZIGHAVAWFNDKA-UHFFFAOYSA-N
MW340.47 g/mol
LogP2.65
Rot. Bonds5

About 5-methyl-2-(4-methylsulfonylphenyl)-4-(1-sulfanylbutyl)-1H-pyrazol-3-one

5-methyl-2-(4-methylsulfonylphenyl)-4-(1-sulfanylbutyl)-1H-pyrazol-3-one (PubChem CID 170310382) has the molecular formula C15H20N2O3S2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 5-methyl-2-(4-methylsulfonylphenyl)-4-(1-sulfanylbutyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-2-(4-methylsulfonylphenyl)-4-(1-sulfanylbutyl)-1H-pyrazol-3-one
PubChem CID170310382
Molecular FormulaC15H20N2O3S2
Molecular Weight340.47 g/mol
Exact Mass340.09
IUPAC Name5-methyl-2-(4-methylsulfonylphenyl)-4-(1-sulfanylbutyl)-1H-pyrazol-3-one
SMILESCCCC(S)c1c(C)[nH]n(-c2ccc(S(C)(=O)=O)cc2)c1=O
InChIInChI=1S/C15H20N2O3S2/c1-4-5-13(21)14-10(2)16-17(15(14)18)11-6-8-12(9-7-11)22(3,19)20/h6-9,13,16,21H,4-5H2,1-3H3
InChIKeyPZIGHAVAWFNDKA-UHFFFAOYSA-N
XLogP2.65
TPSA71.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(4-methylsulfonylphenyl)-4-(1-sulfanylbutyl)-1H-pyrazol-3-one?
The IUPAC name of 5-methyl-2-(4-methylsulfonylphenyl)-4-(1-sulfanylbutyl)-1H-pyrazol-3-one (CID 170310382) is 5-methyl-2-(4-methylsulfonylphenyl)-4-(1-sulfanylbutyl)-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-2-(4-methylsulfonylphenyl)-4-(1-sulfanylbutyl)-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-2-(4-methylsulfonylphenyl)-4-(1-sulfanylbutyl)-1H-pyrazol-3-one is CCCC(S)c1c(C)[nH]n(-c2ccc(S(C)(=O)=O)cc2)c1=O.
What is the InChIKey of 5-methyl-2-(4-methylsulfonylphenyl)-4-(1-sulfanylbutyl)-1H-pyrazol-3-one?
The InChIKey is PZIGHAVAWFNDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S2/c1-4-5-13(21)14-10(2)16-17(15(14)18)11-6-8-12(9-7-11)22(3,19)20/h6-9,13,16,21H,4-5H2,1-3H3.
What are the key properties of 5-methyl-2-(4-methylsulfonylphenyl)-4-(1-sulfanylbutyl)-1H-pyrazol-3-one?
5-methyl-2-(4-methylsulfonylphenyl)-4-(1-sulfanylbutyl)-1H-pyrazol-3-one has a molecular weight of 340.47 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(4-methylsulfonylphenyl)-4-(1-sulfanylbutyl)-1H-pyrazol-3-one is sourced from PubChem (CID 170310382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).