1,2-dimethyl-5-(4-methylsulfonylphenyl)-4-phenylpyrazol-3-one

C18H18N2O3S — CID 23439018

IUPAC1,2-dimethyl-5-(4-methylsulfonylphenyl)-4-phenylpyrazol-3-one
SMILESCn1c(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccccc2)c(=O)n1C
InChIInChI=1S/C18H18N2O3S/c1-19-17(14-9-11-15(12-10-14)24(3,22)23)16(18(21)20(19)2)13-7-5-4-6-8-13/h4-12H,1-3H3
InChIKeyLBWHYQQCAMXLLG-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.46
Rot. Bonds3

About 1,2-dimethyl-5-(4-methylsulfonylphenyl)-4-phenylpyrazol-3-one

1,2-dimethyl-5-(4-methylsulfonylphenyl)-4-phenylpyrazol-3-one (PubChem CID 23439018) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 1,2-dimethyl-5-(4-methylsulfonylphenyl)-4-phenylpyrazol-3-one.

Molecular Properties

Compound Name1,2-dimethyl-5-(4-methylsulfonylphenyl)-4-phenylpyrazol-3-one
PubChem CID23439018
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name1,2-dimethyl-5-(4-methylsulfonylphenyl)-4-phenylpyrazol-3-one
SMILESCn1c(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccccc2)c(=O)n1C
InChIInChI=1S/C18H18N2O3S/c1-19-17(14-9-11-15(12-10-14)24(3,22)23)16(18(21)20(19)2)13-7-5-4-6-8-13/h4-12H,1-3H3
InChIKeyLBWHYQQCAMXLLG-UHFFFAOYSA-N
XLogP2.46
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-5-(4-methylsulfonylphenyl)-4-phenylpyrazol-3-one?
The IUPAC name of 1,2-dimethyl-5-(4-methylsulfonylphenyl)-4-phenylpyrazol-3-one (CID 23439018) is 1,2-dimethyl-5-(4-methylsulfonylphenyl)-4-phenylpyrazol-3-one.
What is the SMILES notation for 1,2-dimethyl-5-(4-methylsulfonylphenyl)-4-phenylpyrazol-3-one?
The canonical SMILES for 1,2-dimethyl-5-(4-methylsulfonylphenyl)-4-phenylpyrazol-3-one is Cn1c(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccccc2)c(=O)n1C.
What is the InChIKey of 1,2-dimethyl-5-(4-methylsulfonylphenyl)-4-phenylpyrazol-3-one?
The InChIKey is LBWHYQQCAMXLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-19-17(14-9-11-15(12-10-14)24(3,22)23)16(18(21)20(19)2)13-7-5-4-6-8-13/h4-12H,1-3H3.
What are the key properties of 1,2-dimethyl-5-(4-methylsulfonylphenyl)-4-phenylpyrazol-3-one?
1,2-dimethyl-5-(4-methylsulfonylphenyl)-4-phenylpyrazol-3-one has a molecular weight of 342.42 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-5-(4-methylsulfonylphenyl)-4-phenylpyrazol-3-one is sourced from PubChem (CID 23439018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).