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

C17H23N3O5S — CID 57436565

IUPAC2-ethyl-4-[3-(2-methoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(NCCOC)c2C)c1=O
InChIInChI=1S/C17H23N3O5S/c1-5-20-17(22)13(10-19-20)16(21)12-6-7-14(26(4,23)24)15(11(12)2)18-8-9-25-3/h6-7,10,18-19H,5,8-9H2,1-4H3
InChIKeyCTXUIESVHRULEB-UHFFFAOYSA-N
MW381.45 g/mol
LogP1.20
Rot. Bonds8

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

2-ethyl-4-[3-(2-methoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one (PubChem CID 57436565) has the molecular formula C17H23N3O5S and a molecular weight of 381.45 g/mol. Its IUPAC name is 2-ethyl-4-[3-(2-methoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-ethyl-4-[3-(2-methoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one
PubChem CID57436565
Molecular FormulaC17H23N3O5S
Molecular Weight381.45 g/mol
Exact Mass381.14
IUPAC Name2-ethyl-4-[3-(2-methoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(NCCOC)c2C)c1=O
InChIInChI=1S/C17H23N3O5S/c1-5-20-17(22)13(10-19-20)16(21)12-6-7-14(26(4,23)24)15(11(12)2)18-8-9-25-3/h6-7,10,18-19H,5,8-9H2,1-4H3
InChIKeyCTXUIESVHRULEB-UHFFFAOYSA-N
XLogP1.20
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 51.20
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 2-ethyl-4-[3-(2-methoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one?
The IUPAC name of 2-ethyl-4-[3-(2-methoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one (CID 57436565) is 2-ethyl-4-[3-(2-methoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-ethyl-4-[3-(2-methoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-ethyl-4-[3-(2-methoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one is CCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(NCCOC)c2C)c1=O.
What is the InChIKey of 2-ethyl-4-[3-(2-methoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one?
The InChIKey is CTXUIESVHRULEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5S/c1-5-20-17(22)13(10-19-20)16(21)12-6-7-14(26(4,23)24)15(11(12)2)18-8-9-25-3/h6-7,10,18-19H,5,8-9H2,1-4H3.
What are the key properties of 2-ethyl-4-[3-(2-methoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one?
2-ethyl-4-[3-(2-methoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one has a molecular weight of 381.45 g/mol, XLogP of 1.20, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[3-(2-methoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one is sourced from PubChem (CID 57436565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).