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

C20H20N2O5S — CID 21183194

IUPAC4-[3-(4-methoxyphenyl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCOc1ccc(-c2c(S(C)(=O)=O)ccc(C(=O)c3c[nH]n(C)c3=O)c2C)cc1
InChIInChI=1S/C20H20N2O5S/c1-12-15(19(23)16-11-21-22(2)20(16)24)9-10-17(28(4,25)26)18(12)13-5-7-14(27-3)8-6-13/h5-11,21H,1-4H3
InChIKeyIFOMCEFWEZOOTO-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.33
Rot. Bonds5

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

4-[3-(4-methoxyphenyl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one (PubChem CID 21183194) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is 4-[3-(4-methoxyphenyl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[3-(4-methoxyphenyl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
PubChem CID21183194
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Name4-[3-(4-methoxyphenyl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCOc1ccc(-c2c(S(C)(=O)=O)ccc(C(=O)c3c[nH]n(C)c3=O)c2C)cc1
InChIInChI=1S/C20H20N2O5S/c1-12-15(19(23)16-11-21-22(2)20(16)24)9-10-17(28(4,25)26)18(12)13-5-7-14(27-3)8-6-13/h5-11,21H,1-4H3
InChIKeyIFOMCEFWEZOOTO-UHFFFAOYSA-N
XLogP2.33
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methoxyphenyl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[3-(4-methoxyphenyl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one (CID 21183194) is 4-[3-(4-methoxyphenyl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[3-(4-methoxyphenyl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[3-(4-methoxyphenyl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one is COc1ccc(-c2c(S(C)(=O)=O)ccc(C(=O)c3c[nH]n(C)c3=O)c2C)cc1.
What is the InChIKey of 4-[3-(4-methoxyphenyl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one?
The InChIKey is IFOMCEFWEZOOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-12-15(19(23)16-11-21-22(2)20(16)24)9-10-17(28(4,25)26)18(12)13-5-7-14(27-3)8-6-13/h5-11,21H,1-4H3.
What are the key properties of 4-[3-(4-methoxyphenyl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one?
4-[3-(4-methoxyphenyl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one has a molecular weight of 400.46 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methoxyphenyl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 21183194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).