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

C18H25N3O5S2 — CID 18439585

IUPAC4-[3-(2-methoxyethylamino)-2-(methylsulfanylmethyl)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one
SMILESCOCCNc1c(S(C)(=O)=O)ccc(C(=O)c2c(C)[nH]n(C)c2=O)c1CSC
InChIInChI=1S/C18H25N3O5S2/c1-11-15(18(23)21(2)20-11)17(22)12-6-7-14(28(5,24)25)16(13(12)10-27-4)19-8-9-26-3/h6-7,19-20H,8-10H2,1-5H3
InChIKeyJSLRAGGNVPQACV-UHFFFAOYSA-N
MW427.55 g/mol
LogP1.58
Rot. Bonds9

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

4-[3-(2-methoxyethylamino)-2-(methylsulfanylmethyl)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one (PubChem CID 18439585) has the molecular formula C18H25N3O5S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 4-[3-(2-methoxyethylamino)-2-(methylsulfanylmethyl)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[3-(2-methoxyethylamino)-2-(methylsulfanylmethyl)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one
PubChem CID18439585
Molecular FormulaC18H25N3O5S2
Molecular Weight427.55 g/mol
Exact Mass427.12
IUPAC Name4-[3-(2-methoxyethylamino)-2-(methylsulfanylmethyl)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one
SMILESCOCCNc1c(S(C)(=O)=O)ccc(C(=O)c2c(C)[nH]n(C)c2=O)c1CSC
InChIInChI=1S/C18H25N3O5S2/c1-11-15(18(23)21(2)20-11)17(22)12-6-7-14(28(5,24)25)16(13(12)10-27-4)19-8-9-26-3/h6-7,19-20H,8-10H2,1-5H3
InChIKeyJSLRAGGNVPQACV-UHFFFAOYSA-N
XLogP1.58
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(methylsulfanylmethyl)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
The IUPAC name of 4-[3-(2-methoxyethylamino)-2-(methylsulfanylmethyl)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one (CID 18439585) is 4-[3-(2-methoxyethylamino)-2-(methylsulfanylmethyl)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[3-(2-methoxyethylamino)-2-(methylsulfanylmethyl)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[3-(2-methoxyethylamino)-2-(methylsulfanylmethyl)-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)c1CSC.
What is the InChIKey of 4-[3-(2-methoxyethylamino)-2-(methylsulfanylmethyl)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
The InChIKey is JSLRAGGNVPQACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5S2/c1-11-15(18(23)21(2)20-11)17(22)12-6-7-14(28(5,24)25)16(13(12)10-27-4)19-8-9-26-3/h6-7,19-20H,8-10H2,1-5H3.
What are the key properties of 4-[3-(2-methoxyethylamino)-2-(methylsulfanylmethyl)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
4-[3-(2-methoxyethylamino)-2-(methylsulfanylmethyl)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one has a molecular weight of 427.55 g/mol, XLogP of 1.58, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methoxyethylamino)-2-(methylsulfanylmethyl)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one is sourced from PubChem (CID 18439585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).