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

C16H20N2O5S — CID 14801131

IUPAC2-ethyl-4-[3-(methoxymethyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(COC)c2C)c1=O
InChIInChI=1S/C16H20N2O5S/c1-5-18-16(20)12(8-17-18)15(19)11-6-7-14(24(4,21)22)13(9-23-3)10(11)2/h6-8,17H,5,9H2,1-4H3
InChIKeyMGJMBSSQEPKGCP-UHFFFAOYSA-N
MW352.41 g/mol
LogP1.29
Rot. Bonds6

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

2-ethyl-4-[3-(methoxymethyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one (PubChem CID 14801131) has the molecular formula C16H20N2O5S and a molecular weight of 352.41 g/mol. Its IUPAC name is 2-ethyl-4-[3-(methoxymethyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-ethyl-4-[3-(methoxymethyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one
PubChem CID14801131
Molecular FormulaC16H20N2O5S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Name2-ethyl-4-[3-(methoxymethyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(COC)c2C)c1=O
InChIInChI=1S/C16H20N2O5S/c1-5-18-16(20)12(8-17-18)15(19)11-6-7-14(24(4,21)22)13(9-23-3)10(11)2/h6-8,17H,5,9H2,1-4H3
InChIKeyMGJMBSSQEPKGCP-UHFFFAOYSA-N
XLogP1.29
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 51.29
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-(methoxymethyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one?
The IUPAC name of 2-ethyl-4-[3-(methoxymethyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one (CID 14801131) is 2-ethyl-4-[3-(methoxymethyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-ethyl-4-[3-(methoxymethyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-ethyl-4-[3-(methoxymethyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one is CCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(COC)c2C)c1=O.
What is the InChIKey of 2-ethyl-4-[3-(methoxymethyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one?
The InChIKey is MGJMBSSQEPKGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5S/c1-5-18-16(20)12(8-17-18)15(19)11-6-7-14(24(4,21)22)13(9-23-3)10(11)2/h6-8,17H,5,9H2,1-4H3.
What are the key properties of 2-ethyl-4-[3-(methoxymethyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one?
2-ethyl-4-[3-(methoxymethyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one has a molecular weight of 352.41 g/mol, XLogP of 1.29, 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-(methoxymethyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one is sourced from PubChem (CID 14801131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).