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

C18H24N2O6S — CID 66884194

IUPAC4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-2-propyl-1H-pyrazol-3-one
SMILESCCCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(OCCOC)c2C)c1=O
InChIInChI=1S/C18H24N2O6S/c1-5-8-20-18(22)14(11-19-20)16(21)13-6-7-15(27(4,23)24)17(12(13)2)26-10-9-25-3/h6-7,11,19H,5,8-10H2,1-4H3
InChIKeyQDKYWQQFJWCWEZ-UHFFFAOYSA-N
MW396.47 g/mol
LogP1.55
Rot. Bonds9

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

4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-2-propyl-1H-pyrazol-3-one (PubChem CID 66884194) has the molecular formula C18H24N2O6S and a molecular weight of 396.47 g/mol. Its IUPAC name is 4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-2-propyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-2-propyl-1H-pyrazol-3-one
PubChem CID66884194
Molecular FormulaC18H24N2O6S
Molecular Weight396.47 g/mol
Exact Mass396.14
IUPAC Name4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-2-propyl-1H-pyrazol-3-one
SMILESCCCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(OCCOC)c2C)c1=O
InChIInChI=1S/C18H24N2O6S/c1-5-8-20-18(22)14(11-19-20)16(21)13-6-7-15(27(4,23)24)17(12(13)2)26-10-9-25-3/h6-7,11,19H,5,8-10H2,1-4H3
InChIKeyQDKYWQQFJWCWEZ-UHFFFAOYSA-N
XLogP1.55
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 51.55
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-propyl-1H-pyrazol-3-one?
The IUPAC name of 4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-2-propyl-1H-pyrazol-3-one (CID 66884194) is 4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-2-propyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-2-propyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-2-propyl-1H-pyrazol-3-one is CCCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(OCCOC)c2C)c1=O.
What is the InChIKey of 4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-2-propyl-1H-pyrazol-3-one?
The InChIKey is QDKYWQQFJWCWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O6S/c1-5-8-20-18(22)14(11-19-20)16(21)13-6-7-15(27(4,23)24)17(12(13)2)26-10-9-25-3/h6-7,11,19H,5,8-10H2,1-4H3.
What are the key properties of 4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-2-propyl-1H-pyrazol-3-one?
4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-2-propyl-1H-pyrazol-3-one has a molecular weight of 396.47 g/mol, XLogP of 1.55, 9 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-propyl-1H-pyrazol-3-one is sourced from PubChem (CID 66884194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).