(4-acetamidophenyl) 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate

C20H17N3O4 — CID 56809288

IUPAC(4-acetamidophenyl) 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate
SMILESCC(=O)Nc1ccc(OC(=O)c2nn(-c3ccccc3)c(C)cc2=O)cc1
InChIInChI=1S/C20H17N3O4/c1-13-12-18(25)19(22-23(13)16-6-4-3-5-7-16)20(26)27-17-10-8-15(9-11-17)21-14(2)24/h3-12H,1-2H3,(H,21,24)
InChIKeyWTAADEWXFMQXFW-UHFFFAOYSA-N
MW363.37 g/mol
LogP2.72
Rot. Bonds4

About (4-acetamidophenyl) 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate

(4-acetamidophenyl) 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate (PubChem CID 56809288) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is (4-acetamidophenyl) 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate.

Molecular Properties

Compound Name(4-acetamidophenyl) 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate
PubChem CID56809288
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Name(4-acetamidophenyl) 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate
SMILESCC(=O)Nc1ccc(OC(=O)c2nn(-c3ccccc3)c(C)cc2=O)cc1
InChIInChI=1S/C20H17N3O4/c1-13-12-18(25)19(22-23(13)16-6-4-3-5-7-16)20(26)27-17-10-8-15(9-11-17)21-14(2)24/h3-12H,1-2H3,(H,21,24)
InChIKeyWTAADEWXFMQXFW-UHFFFAOYSA-N
XLogP2.72
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-anilino-2-oxoethyl) 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate
CID 33124998
[2-oxo-2-(4-phenylanilino)ethyl] 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate
CID 33125444
N-(4-ethylphenyl)-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide
CID 9078101
(4-acetamidophenyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 51868857
6-methyl-N-(4-methylsulfanylphenyl)-4-oxo-1-phenylpyridazine-3-carboxamide
CID 8810913
6-methyl-4-oxo-1-(4-phenoxyphenyl)pyridazine-3-carboxylic acid
CID 94962369
N-(3-methoxyphenyl)-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide
CID 17399746
(4-phenylphenyl) 1-(2-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 18268100
methyl 2-chloro-5-[(6-methyl-4-oxo-1-phenylpyridazine-3-carbonyl)amino]benzoate
CID 34161619
(4-methoxycarbonylphenyl) 1-(2-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 8777354
N-[4-(cyanomethyl)phenyl]-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide
CID 27163514
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 46670192

Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl) 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate?
The IUPAC name of (4-acetamidophenyl) 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate (CID 56809288) is (4-acetamidophenyl) 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate.
What is the SMILES notation for (4-acetamidophenyl) 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate?
The canonical SMILES for (4-acetamidophenyl) 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate is CC(=O)Nc1ccc(OC(=O)c2nn(-c3ccccc3)c(C)cc2=O)cc1.
What is the InChIKey of (4-acetamidophenyl) 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate?
The InChIKey is WTAADEWXFMQXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4/c1-13-12-18(25)19(22-23(13)16-6-4-3-5-7-16)20(26)27-17-10-8-15(9-11-17)21-14(2)24/h3-12H,1-2H3,(H,21,24).
What are the key properties of (4-acetamidophenyl) 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate?
(4-acetamidophenyl) 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate has a molecular weight of 363.37 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate is sourced from PubChem (CID 56809288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).