5-methyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1H-pyrazol-3-one

C17H16N2O3S — CID 6420994

IUPAC5-methyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1ccc(S(=O)(=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C17H16N2O3S/c1-12-8-10-15(11-9-12)23(21,22)16-13(2)18-19(17(16)20)14-6-4-3-5-7-14/h3-11,18H,1-2H3
InChIKeyLMSKZMYMYGFRKA-UHFFFAOYSA-N
MW328.39 g/mol
LogP2.62
Rot. Bonds3

About 5-methyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1H-pyrazol-3-one

5-methyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 6420994) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is 5-methyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1H-pyrazol-3-one
PubChem CID6420994
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name5-methyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1ccc(S(=O)(=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C17H16N2O3S/c1-12-8-10-15(11-9-12)23(21,22)16-13(2)18-19(17(16)20)14-6-4-3-5-7-14/h3-11,18H,1-2H3
InChIKeyLMSKZMYMYGFRKA-UHFFFAOYSA-N
XLogP2.62
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 5-methyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1H-pyrazol-3-one (CID 6420994) is 5-methyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1H-pyrazol-3-one is Cc1ccc(S(=O)(=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1.
What is the InChIKey of 5-methyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1H-pyrazol-3-one?
The InChIKey is LMSKZMYMYGFRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-12-8-10-15(11-9-12)23(21,22)16-13(2)18-19(17(16)20)14-6-4-3-5-7-14/h3-11,18H,1-2H3.
What are the key properties of 5-methyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1H-pyrazol-3-one?
5-methyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1H-pyrazol-3-one has a molecular weight of 328.39 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 6420994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).