(4-acetamidophenyl) 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate

C21H19N3O5 — CID 46552248

IUPAC(4-acetamidophenyl) 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate
SMILESCC(=O)Nc1ccc(OC(=O)c2ccc(=O)n(CCOc3ccccc3)n2)cc1
InChIInChI=1S/C21H19N3O5/c1-15(25)22-16-7-9-18(10-8-16)29-21(27)19-11-12-20(26)24(23-19)13-14-28-17-5-3-2-4-6-17/h2-12H,13-14H2,1H3,(H,22,25)
InChIKeyUWQBWDMQIMCXNF-UHFFFAOYSA-N
MW393.40 g/mol
LogP2.50
Rot. Bonds7

About (4-acetamidophenyl) 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate

(4-acetamidophenyl) 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate (PubChem CID 46552248) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is (4-acetamidophenyl) 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate.

Molecular Properties

Compound Name(4-acetamidophenyl) 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate
PubChem CID46552248
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Name(4-acetamidophenyl) 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate
SMILESCC(=O)Nc1ccc(OC(=O)c2ccc(=O)n(CCOc3ccccc3)n2)cc1
InChIInChI=1S/C21H19N3O5/c1-15(25)22-16-7-9-18(10-8-16)29-21(27)19-11-12-20(26)24(23-19)13-14-28-17-5-3-2-4-6-17/h2-12H,13-14H2,1H3,(H,22,25)
InChIKeyUWQBWDMQIMCXNF-UHFFFAOYSA-N
XLogP2.50
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(7-methoxynaphthalen-2-yl) 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate
CID 32616229
6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylic acid
CID 7131845
N-[4-(difluoromethoxy)phenyl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide
CID 26738417
[2-(4-tert-butylanilino)-2-oxoethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate
CID 27426793
N-(4-carbamoylphenyl)-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide
CID 26012508
N-(3-acetamido-4-fluorophenyl)-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide
CID 55532981
1-(2-methoxyethyl)-6-oxo-N-(4-phenoxyphenyl)pyridazine-3-carboxamide
CID 33238572
N-tert-butyl-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide
CID 30780750
(2,4,6-trichlorophenyl) 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate
CID 32615981
N-[4-(difluoromethylsulfanyl)phenyl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide
CID 46595694
N-tert-butyl-N-methyl-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide
CID 167941403
N-(2-methoxyethyl)-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide
CID 35811130

Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl) 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate?
The IUPAC name of (4-acetamidophenyl) 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate (CID 46552248) is (4-acetamidophenyl) 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate.
What is the SMILES notation for (4-acetamidophenyl) 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate?
The canonical SMILES for (4-acetamidophenyl) 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate is CC(=O)Nc1ccc(OC(=O)c2ccc(=O)n(CCOc3ccccc3)n2)cc1.
What is the InChIKey of (4-acetamidophenyl) 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate?
The InChIKey is UWQBWDMQIMCXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5/c1-15(25)22-16-7-9-18(10-8-16)29-21(27)19-11-12-20(26)24(23-19)13-14-28-17-5-3-2-4-6-17/h2-12H,13-14H2,1H3,(H,22,25).
What are the key properties of (4-acetamidophenyl) 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate?
(4-acetamidophenyl) 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate has a molecular weight of 393.40 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate is sourced from PubChem (CID 46552248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).