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

C21H22N2O5S — CID 21183179

IUPAC2-ethyl-4-[3-(2-methoxyphenyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(-c3ccccc3OC)c2C)c1=O
InChIInChI=1S/C21H22N2O5S/c1-5-23-21(25)16(12-22-23)20(24)14-10-11-18(29(4,26)27)19(13(14)2)15-8-6-7-9-17(15)28-3/h6-12,22H,5H2,1-4H3
InChIKeyISKABLLAEDLYJS-UHFFFAOYSA-N
MW414.48 g/mol
LogP2.81
Rot. Bonds6

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

2-ethyl-4-[3-(2-methoxyphenyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one (PubChem CID 21183179) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is 2-ethyl-4-[3-(2-methoxyphenyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-ethyl-4-[3-(2-methoxyphenyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one
PubChem CID21183179
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Name2-ethyl-4-[3-(2-methoxyphenyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(-c3ccccc3OC)c2C)c1=O
InChIInChI=1S/C21H22N2O5S/c1-5-23-21(25)16(12-22-23)20(24)14-10-11-18(29(4,26)27)19(13(14)2)15-8-6-7-9-17(15)28-3/h6-12,22H,5H2,1-4H3
InChIKeyISKABLLAEDLYJS-UHFFFAOYSA-N
XLogP2.81
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[3-(2-methoxyphenyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one?
The IUPAC name of 2-ethyl-4-[3-(2-methoxyphenyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one (CID 21183179) is 2-ethyl-4-[3-(2-methoxyphenyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-ethyl-4-[3-(2-methoxyphenyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-ethyl-4-[3-(2-methoxyphenyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one is CCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(-c3ccccc3OC)c2C)c1=O.
What is the InChIKey of 2-ethyl-4-[3-(2-methoxyphenyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one?
The InChIKey is ISKABLLAEDLYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-5-23-21(25)16(12-22-23)20(24)14-10-11-18(29(4,26)27)19(13(14)2)15-8-6-7-9-17(15)28-3/h6-12,22H,5H2,1-4H3.
What are the key properties of 2-ethyl-4-[3-(2-methoxyphenyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one?
2-ethyl-4-[3-(2-methoxyphenyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one has a molecular weight of 414.48 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[3-(2-methoxyphenyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one is sourced from PubChem (CID 21183179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).