5-cyclopropyl-4-[3-(2-ethoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one

C20H27N3O5S — CID 11524617

IUPAC5-cyclopropyl-4-[3-(2-ethoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCCOCCNc1c(S(C)(=O)=O)ccc(C(=O)c2c(C3CC3)[nH]n(C)c2=O)c1C
InChIInChI=1S/C20H27N3O5S/c1-5-28-11-10-21-17-12(2)14(8-9-15(17)29(4,26)27)19(24)16-18(13-6-7-13)22-23(3)20(16)25/h8-9,13,21-22H,5-7,10-11H2,1-4H3
InChIKeyVVGMCECIPBQRGT-UHFFFAOYSA-N
MW421.52 g/mol
LogP1.98
Rot. Bonds9

About 5-cyclopropyl-4-[3-(2-ethoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one

5-cyclopropyl-4-[3-(2-ethoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one (PubChem CID 11524617) has the molecular formula C20H27N3O5S and a molecular weight of 421.52 g/mol. Its IUPAC name is 5-cyclopropyl-4-[3-(2-ethoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-cyclopropyl-4-[3-(2-ethoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
PubChem CID11524617
Molecular FormulaC20H27N3O5S
Molecular Weight421.52 g/mol
Exact Mass421.17
IUPAC Name5-cyclopropyl-4-[3-(2-ethoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCCOCCNc1c(S(C)(=O)=O)ccc(C(=O)c2c(C3CC3)[nH]n(C)c2=O)c1C
InChIInChI=1S/C20H27N3O5S/c1-5-28-11-10-21-17-12(2)14(8-9-15(17)29(4,26)27)19(24)16-18(13-6-7-13)22-23(3)20(16)25/h8-9,13,21-22H,5-7,10-11H2,1-4H3
InChIKeyVVGMCECIPBQRGT-UHFFFAOYSA-N
XLogP1.98
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 51.98
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 5-cyclopropyl-4-[3-(2-ethoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 5-cyclopropyl-4-[3-(2-ethoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one (CID 11524617) is 5-cyclopropyl-4-[3-(2-ethoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-cyclopropyl-4-[3-(2-ethoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 5-cyclopropyl-4-[3-(2-ethoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one is CCOCCNc1c(S(C)(=O)=O)ccc(C(=O)c2c(C3CC3)[nH]n(C)c2=O)c1C.
What is the InChIKey of 5-cyclopropyl-4-[3-(2-ethoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one?
The InChIKey is VVGMCECIPBQRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5S/c1-5-28-11-10-21-17-12(2)14(8-9-15(17)29(4,26)27)19(24)16-18(13-6-7-13)22-23(3)20(16)25/h8-9,13,21-22H,5-7,10-11H2,1-4H3.
What are the key properties of 5-cyclopropyl-4-[3-(2-ethoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one?
5-cyclopropyl-4-[3-(2-ethoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one has a molecular weight of 421.52 g/mol, XLogP of 1.98, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[3-(2-ethoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 11524617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).