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

C17H22N2O6S — CID 66883654

IUPAC2-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(OCCOC)c2C)c1=O
InChIInChI=1S/C17H22N2O6S/c1-5-19-17(21)13(10-18-19)15(20)12-6-7-14(26(4,22)23)16(11(12)2)25-9-8-24-3/h6-7,10,18H,5,8-9H2,1-4H3
InChIKeySLBMQEOZCIXBKW-UHFFFAOYSA-N
MW382.44 g/mol
LogP1.16
Rot. Bonds8

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

2-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one (PubChem CID 66883654) has the molecular formula C17H22N2O6S and a molecular weight of 382.44 g/mol. Its IUPAC name is 2-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one
PubChem CID66883654
Molecular FormulaC17H22N2O6S
Molecular Weight382.44 g/mol
Exact Mass382.12
IUPAC Name2-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(OCCOC)c2C)c1=O
InChIInChI=1S/C17H22N2O6S/c1-5-19-17(21)13(10-18-19)15(20)12-6-7-14(26(4,22)23)16(11(12)2)25-9-8-24-3/h6-7,10,18H,5,8-9H2,1-4H3
InChIKeySLBMQEOZCIXBKW-UHFFFAOYSA-N
XLogP1.16
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one?
The IUPAC name of 2-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one (CID 66883654) is 2-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one is CCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(OCCOC)c2C)c1=O.
What is the InChIKey of 2-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one?
The InChIKey is SLBMQEOZCIXBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O6S/c1-5-19-17(21)13(10-18-19)15(20)12-6-7-14(26(4,22)23)16(11(12)2)25-9-8-24-3/h6-7,10,18H,5,8-9H2,1-4H3.
What are the key properties of 2-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one?
2-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one has a molecular weight of 382.44 g/mol, XLogP of 1.16, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one is sourced from PubChem (CID 66883654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).