2-ethyl-4-[3-(4-ethylphenyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one

C22H24N2O4S — CID 21183171

IUPAC2-ethyl-4-[3-(4-ethylphenyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one
SMILESCCc1ccc(-c2c(S(C)(=O)=O)ccc(C(=O)c3c[nH]n(CC)c3=O)c2C)cc1
InChIInChI=1S/C22H24N2O4S/c1-5-15-7-9-16(10-8-15)20-14(3)17(11-12-19(20)29(4,27)28)21(25)18-13-23-24(6-2)22(18)26/h7-13,23H,5-6H2,1-4H3
InChIKeyLZBWFOIIUZMUQQ-UHFFFAOYSA-N
MW412.51 g/mol
LogP3.37
Rot. Bonds6

About 2-ethyl-4-[3-(4-ethylphenyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one

2-ethyl-4-[3-(4-ethylphenyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one (PubChem CID 21183171) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is 2-ethyl-4-[3-(4-ethylphenyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-ethyl-4-[3-(4-ethylphenyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one
PubChem CID21183171
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name2-ethyl-4-[3-(4-ethylphenyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one
SMILESCCc1ccc(-c2c(S(C)(=O)=O)ccc(C(=O)c3c[nH]n(CC)c3=O)c2C)cc1
InChIInChI=1S/C22H24N2O4S/c1-5-15-7-9-16(10-8-15)20-14(3)17(11-12-19(20)29(4,27)28)21(25)18-13-23-24(6-2)22(18)26/h7-13,23H,5-6H2,1-4H3
InChIKeyLZBWFOIIUZMUQQ-UHFFFAOYSA-N
XLogP3.37
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[3-(4-ethylphenyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one?
The IUPAC name of 2-ethyl-4-[3-(4-ethylphenyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one (CID 21183171) is 2-ethyl-4-[3-(4-ethylphenyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-ethyl-4-[3-(4-ethylphenyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-ethyl-4-[3-(4-ethylphenyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one is CCc1ccc(-c2c(S(C)(=O)=O)ccc(C(=O)c3c[nH]n(CC)c3=O)c2C)cc1.
What is the InChIKey of 2-ethyl-4-[3-(4-ethylphenyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one?
The InChIKey is LZBWFOIIUZMUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-5-15-7-9-16(10-8-15)20-14(3)17(11-12-19(20)29(4,27)28)21(25)18-13-23-24(6-2)22(18)26/h7-13,23H,5-6H2,1-4H3.
What are the key properties of 2-ethyl-4-[3-(4-ethylphenyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one?
2-ethyl-4-[3-(4-ethylphenyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one has a molecular weight of 412.51 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[3-(4-ethylphenyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one is sourced from PubChem (CID 21183171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).