4-[3-(2-methoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one

C17H23N3O5S — CID 11614705

IUPAC4-[3-(2-methoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one
SMILESCOCCNc1c(S(C)(=O)=O)ccc(C(=O)c2c(C)[nH]n(C)c2=O)c1C
InChIInChI=1S/C17H23N3O5S/c1-10-12(16(21)14-11(2)19-20(3)17(14)22)6-7-13(26(5,23)24)15(10)18-8-9-25-4/h6-7,18-19H,8-9H2,1-5H3
InChIKeyGHZCTLKBXMUENC-UHFFFAOYSA-N
MW381.45 g/mol
LogP1.02
Rot. Bonds7

About 4-[3-(2-methoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one

4-[3-(2-methoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one (PubChem CID 11614705) has the molecular formula C17H23N3O5S and a molecular weight of 381.45 g/mol. Its IUPAC name is 4-[3-(2-methoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[3-(2-methoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one
PubChem CID11614705
Molecular FormulaC17H23N3O5S
Molecular Weight381.45 g/mol
Exact Mass381.14
IUPAC Name4-[3-(2-methoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one
SMILESCOCCNc1c(S(C)(=O)=O)ccc(C(=O)c2c(C)[nH]n(C)c2=O)c1C
InChIInChI=1S/C17H23N3O5S/c1-10-12(16(21)14-11(2)19-20(3)17(14)22)6-7-13(26(5,23)24)15(10)18-8-9-25-4/h6-7,18-19H,8-9H2,1-5H3
InChIKeyGHZCTLKBXMUENC-UHFFFAOYSA-N
XLogP1.02
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 51.02
H-Bond Donors ≤ 52
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-methoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
The IUPAC name of 4-[3-(2-methoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one (CID 11614705) is 4-[3-(2-methoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[3-(2-methoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[3-(2-methoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one is COCCNc1c(S(C)(=O)=O)ccc(C(=O)c2c(C)[nH]n(C)c2=O)c1C.
What is the InChIKey of 4-[3-(2-methoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
The InChIKey is GHZCTLKBXMUENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5S/c1-10-12(16(21)14-11(2)19-20(3)17(14)22)6-7-13(26(5,23)24)15(10)18-8-9-25-4/h6-7,18-19H,8-9H2,1-5H3.
What are the key properties of 4-[3-(2-methoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
4-[3-(2-methoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one has a molecular weight of 381.45 g/mol, XLogP of 1.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one is sourced from PubChem (CID 11614705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).