(3-acetylphenyl) 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate

C19H16N2O4 — CID 18076844

IUPAC(3-acetylphenyl) 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
SMILESCC(=O)c1cccc(OC(=O)C2=NN(c3ccccc3)C(=O)CC2)c1
InChIInChI=1S/C19H16N2O4/c1-13(22)14-6-5-9-16(12-14)25-19(24)17-10-11-18(23)21(20-17)15-7-3-2-4-8-15/h2-9,12H,10-11H2,1H3
InChIKeyDHYWKVFWEPLNAE-UHFFFAOYSA-N
MW336.35 g/mol
LogP2.98
Rot. Bonds4

About (3-acetylphenyl) 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate

(3-acetylphenyl) 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate (PubChem CID 18076844) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is (3-acetylphenyl) 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate.

Molecular Properties

Compound Name(3-acetylphenyl) 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
PubChem CID18076844
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name(3-acetylphenyl) 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
SMILESCC(=O)c1cccc(OC(=O)C2=NN(c3ccccc3)C(=O)CC2)c1
InChIInChI=1S/C19H16N2O4/c1-13(22)14-6-5-9-16(12-14)25-19(24)17-10-11-18(23)21(20-17)15-7-3-2-4-8-15/h2-9,12H,10-11H2,1H3
InChIKeyDHYWKVFWEPLNAE-UHFFFAOYSA-N
XLogP2.98
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-propoxyphenyl) 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 7747669
[4-(2-methoxy-2-oxoethyl)phenyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 18076859
N-(4-acetylphenyl)-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide
CID 5124890
phenyl 6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carboxylate
CID 8765257
6-oxo-1-phenyl-N-propan-2-yl-4,5-dihydropyridazine-3-carboxamide
CID 3469498
(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 18140189
N-(3-methoxyphenyl)-1-(4-methylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 942417
6-(4-benzoylpiperidine-1-carbonyl)-2-phenyl-4,5-dihydropyridazin-3-one
CID 24682928
pyridin-2-ylmethyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 9465512
N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide
CID 52583608
1-(3-acetylphenyl)pyrrolidine-2,5-dione;ethane
CID 145439444
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 55355841

Frequently Asked Questions

What is the IUPAC name of (3-acetylphenyl) 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate?
The IUPAC name of (3-acetylphenyl) 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate (CID 18076844) is (3-acetylphenyl) 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate.
What is the SMILES notation for (3-acetylphenyl) 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate?
The canonical SMILES for (3-acetylphenyl) 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate is CC(=O)c1cccc(OC(=O)C2=NN(c3ccccc3)C(=O)CC2)c1.
What is the InChIKey of (3-acetylphenyl) 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate?
The InChIKey is DHYWKVFWEPLNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-13(22)14-6-5-9-16(12-14)25-19(24)17-10-11-18(23)21(20-17)15-7-3-2-4-8-15/h2-9,12H,10-11H2,1H3.
What are the key properties of (3-acetylphenyl) 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate?
(3-acetylphenyl) 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate has a molecular weight of 336.35 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetylphenyl) 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate is sourced from PubChem (CID 18076844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).