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

C20H29N3O6S — CID 67197020

IUPAC4-[3-(2,2-diethoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one
SMILESCCOC(CNc1c(S(C)(=O)=O)ccc(C(=O)c2c[nH]n(CC)c2=O)c1C)OCC
InChIInChI=1S/C20H29N3O6S/c1-6-23-20(25)15(11-22-23)19(24)14-9-10-16(30(5,26)27)18(13(14)4)21-12-17(28-7-2)29-8-3/h9-11,17,21-22H,6-8,12H2,1-5H3
InChIKeyKUXDDHJZKHSWRB-UHFFFAOYSA-N
MW439.53 g/mol
LogP1.95
Rot. Bonds11

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

4-[3-(2,2-diethoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one (PubChem CID 67197020) has the molecular formula C20H29N3O6S and a molecular weight of 439.53 g/mol. Its IUPAC name is 4-[3-(2,2-diethoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[3-(2,2-diethoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one
PubChem CID67197020
Molecular FormulaC20H29N3O6S
Molecular Weight439.53 g/mol
Exact Mass439.18
IUPAC Name4-[3-(2,2-diethoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one
SMILESCCOC(CNc1c(S(C)(=O)=O)ccc(C(=O)c2c[nH]n(CC)c2=O)c1C)OCC
InChIInChI=1S/C20H29N3O6S/c1-6-23-20(25)15(11-22-23)19(24)14-9-10-16(30(5,26)27)18(13(14)4)21-12-17(28-7-2)29-8-3/h9-11,17,21-22H,6-8,12H2,1-5H3
InChIKeyKUXDDHJZKHSWRB-UHFFFAOYSA-N
XLogP1.95
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,2-diethoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one?
The IUPAC name of 4-[3-(2,2-diethoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one (CID 67197020) is 4-[3-(2,2-diethoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[3-(2,2-diethoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[3-(2,2-diethoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one is CCOC(CNc1c(S(C)(=O)=O)ccc(C(=O)c2c[nH]n(CC)c2=O)c1C)OCC.
What is the InChIKey of 4-[3-(2,2-diethoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one?
The InChIKey is KUXDDHJZKHSWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O6S/c1-6-23-20(25)15(11-22-23)19(24)14-9-10-16(30(5,26)27)18(13(14)4)21-12-17(28-7-2)29-8-3/h9-11,17,21-22H,6-8,12H2,1-5H3.
What are the key properties of 4-[3-(2,2-diethoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one?
4-[3-(2,2-diethoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one has a molecular weight of 439.53 g/mol, XLogP of 1.95, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,2-diethoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one is sourced from PubChem (CID 67197020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).