4-[3-(2-methoxyethylamino)-4-methylsulfonyl-2-(methylsulfonylmethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one

C18H25N3O7S2 — CID 58819854

IUPAC4-[3-(2-methoxyethylamino)-4-methylsulfonyl-2-(methylsulfonylmethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one
SMILESCOCCNc1c(S(C)(=O)=O)ccc(C(=O)c2c(C)[nH]n(C)c2=O)c1CS(C)(=O)=O
InChIInChI=1S/C18H25N3O7S2/c1-11-15(18(23)21(2)20-11)17(22)12-6-7-14(30(5,26)27)16(19-8-9-28-3)13(12)10-29(4,24)25/h6-7,19-20H,8-10H2,1-5H3
InChIKeyGWJGPODQSAMLBD-UHFFFAOYSA-N
MW459.55 g/mol
LogP0.26
Rot. Bonds9

About 4-[3-(2-methoxyethylamino)-4-methylsulfonyl-2-(methylsulfonylmethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one

4-[3-(2-methoxyethylamino)-4-methylsulfonyl-2-(methylsulfonylmethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one (PubChem CID 58819854) has the molecular formula C18H25N3O7S2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 4-[3-(2-methoxyethylamino)-4-methylsulfonyl-2-(methylsulfonylmethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[3-(2-methoxyethylamino)-4-methylsulfonyl-2-(methylsulfonylmethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one
PubChem CID58819854
Molecular FormulaC18H25N3O7S2
Molecular Weight459.55 g/mol
Exact Mass459.11
IUPAC Name4-[3-(2-methoxyethylamino)-4-methylsulfonyl-2-(methylsulfonylmethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one
SMILESCOCCNc1c(S(C)(=O)=O)ccc(C(=O)c2c(C)[nH]n(C)c2=O)c1CS(C)(=O)=O
InChIInChI=1S/C18H25N3O7S2/c1-11-15(18(23)21(2)20-11)17(22)12-6-7-14(30(5,26)27)16(19-8-9-28-3)13(12)10-29(4,24)25/h6-7,19-20H,8-10H2,1-5H3
InChIKeyGWJGPODQSAMLBD-UHFFFAOYSA-N
XLogP0.26
TPSA144.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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)-4-methylsulfonyl-2-(methylsulfonylmethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
The IUPAC name of 4-[3-(2-methoxyethylamino)-4-methylsulfonyl-2-(methylsulfonylmethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one (CID 58819854) is 4-[3-(2-methoxyethylamino)-4-methylsulfonyl-2-(methylsulfonylmethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[3-(2-methoxyethylamino)-4-methylsulfonyl-2-(methylsulfonylmethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[3-(2-methoxyethylamino)-4-methylsulfonyl-2-(methylsulfonylmethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one is COCCNc1c(S(C)(=O)=O)ccc(C(=O)c2c(C)[nH]n(C)c2=O)c1CS(C)(=O)=O.
What is the InChIKey of 4-[3-(2-methoxyethylamino)-4-methylsulfonyl-2-(methylsulfonylmethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
The InChIKey is GWJGPODQSAMLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O7S2/c1-11-15(18(23)21(2)20-11)17(22)12-6-7-14(30(5,26)27)16(19-8-9-28-3)13(12)10-29(4,24)25/h6-7,19-20H,8-10H2,1-5H3.
What are the key properties of 4-[3-(2-methoxyethylamino)-4-methylsulfonyl-2-(methylsulfonylmethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
4-[3-(2-methoxyethylamino)-4-methylsulfonyl-2-(methylsulfonylmethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one has a molecular weight of 459.55 g/mol, XLogP of 0.26, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methoxyethylamino)-4-methylsulfonyl-2-(methylsulfonylmethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one is sourced from PubChem (CID 58819854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).