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

C16H20N2O6S — CID 66756411

IUPAC4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCOCCOc1c(S(C)(=O)=O)ccc(C(=O)c2c[nH]n(C)c2=O)c1C
InChIInChI=1S/C16H20N2O6S/c1-10-11(14(19)12-9-17-18(2)16(12)20)5-6-13(25(4,21)22)15(10)24-8-7-23-3/h5-6,9,17H,7-8H2,1-4H3
InChIKeyBVVFQWGJGUDWQH-UHFFFAOYSA-N
MW368.41 g/mol
LogP0.68
Rot. Bonds7

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

4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one (PubChem CID 66756411) has the molecular formula C16H20N2O6S and a molecular weight of 368.41 g/mol. Its IUPAC name is 4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
PubChem CID66756411
Molecular FormulaC16H20N2O6S
Molecular Weight368.41 g/mol
Exact Mass368.10
IUPAC Name4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCOCCOc1c(S(C)(=O)=O)ccc(C(=O)c2c[nH]n(C)c2=O)c1C
InChIInChI=1S/C16H20N2O6S/c1-10-11(14(19)12-9-17-18(2)16(12)20)5-6-13(25(4,21)22)15(10)24-8-7-23-3/h5-6,9,17H,7-8H2,1-4H3
InChIKeyBVVFQWGJGUDWQH-UHFFFAOYSA-N
XLogP0.68
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one (CID 66756411) is 4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one is COCCOc1c(S(C)(=O)=O)ccc(C(=O)c2c[nH]n(C)c2=O)c1C.
What is the InChIKey of 4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one?
The InChIKey is BVVFQWGJGUDWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O6S/c1-10-11(14(19)12-9-17-18(2)16(12)20)5-6-13(25(4,21)22)15(10)24-8-7-23-3/h5-6,9,17H,7-8H2,1-4H3.
What are the key properties of 4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one?
4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one has a molecular weight of 368.41 g/mol, XLogP of 0.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 66756411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).