(4-bromophenyl) 6-oxo-3,4-diphenyl-1H-pyridazine-5-carboxylate

C23H15BrN2O3 — CID 20999041

IUPAC(4-bromophenyl) 6-oxo-3,4-diphenyl-1H-pyridazine-5-carboxylate
SMILESO=C(Oc1ccc(Br)cc1)c1c(-c2ccccc2)c(-c2ccccc2)n[nH]c1=O
InChIInChI=1S/C23H15BrN2O3/c24-17-11-13-18(14-12-17)29-23(28)20-19(15-7-3-1-4-8-15)21(25-26-22(20)27)16-9-5-2-6-10-16/h1-14H,(H,26,27)
InChIKeyVZEOPMLYSVKGIJ-UHFFFAOYSA-N
MW447.29 g/mol
LogP5.09
Rot. Bonds4

About (4-bromophenyl) 6-oxo-3,4-diphenyl-1H-pyridazine-5-carboxylate

(4-bromophenyl) 6-oxo-3,4-diphenyl-1H-pyridazine-5-carboxylate (PubChem CID 20999041) has the molecular formula C23H15BrN2O3 and a molecular weight of 447.29 g/mol. Its IUPAC name is (4-bromophenyl) 6-oxo-3,4-diphenyl-1H-pyridazine-5-carboxylate.

Molecular Properties

Compound Name(4-bromophenyl) 6-oxo-3,4-diphenyl-1H-pyridazine-5-carboxylate
PubChem CID20999041
Molecular FormulaC23H15BrN2O3
Molecular Weight447.29 g/mol
Exact Mass446.03
IUPAC Name(4-bromophenyl) 6-oxo-3,4-diphenyl-1H-pyridazine-5-carboxylate
SMILESO=C(Oc1ccc(Br)cc1)c1c(-c2ccccc2)c(-c2ccccc2)n[nH]c1=O
InChIInChI=1S/C23H15BrN2O3/c24-17-11-13-18(14-12-17)29-23(28)20-19(15-7-3-1-4-8-15)21(25-26-22(20)27)16-9-5-2-6-10-16/h1-14H,(H,26,27)
InChIKeyVZEOPMLYSVKGIJ-UHFFFAOYSA-N
XLogP5.09
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.29
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-6-oxo-3,4-diphenyl-1H-pyridazine-5-carboxamide
CID 135606279
[3-(4-bromophenyl)-4-phenyl-1H-pyrazol-5-yl]-phenylmethanone
CID 72944927
N-[1-(4-methoxyphenyl)ethyl]-6-oxo-3,4-diphenyl-1H-pyridazine-5-carboxamide
CID 108790907
2-methyl-2-[(6-oxo-3,4-diphenyl-1H-pyridazine-5-carbonyl)amino]propanoic acid
CID 108803564
methyl 3-[(6-oxo-3,4-diphenyl-1H-pyridazine-5-carbonyl)amino]benzoate
CID 108803578
1-(6-oxo-3,4-diphenyl-1H-pyridazine-5-carbonyl)piperidine-4-carboxamide
CID 108803582
5-methyl-3,4-diphenyl-1H-pyridazin-6-one
CID 13078220
N-[(5-bromo-1,3-thiazol-2-yl)methyl]-6-oxo-3,4-diphenyl-1H-pyridazine-5-carboxamide
CID 166333100
N-(cyclohexylideneamino)-6-oxo-3,4-diphenyl-1H-pyridazine-5-carboxamide
CID 7575274
N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-oxo-3,4-diphenyl-1H-pyridazine-5-carboxamide
CID 16957838
6-oxo-3,4-diphenyl-N-(4-propan-2-ylphenyl)-1H-pyridazine-5-carboxamide
CID 108790884
N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-6-oxo-3,4-diphenyl-1H-pyridazine-5-carboxamide
CID 6871114

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) 6-oxo-3,4-diphenyl-1H-pyridazine-5-carboxylate?
The IUPAC name of (4-bromophenyl) 6-oxo-3,4-diphenyl-1H-pyridazine-5-carboxylate (CID 20999041) is (4-bromophenyl) 6-oxo-3,4-diphenyl-1H-pyridazine-5-carboxylate.
What is the SMILES notation for (4-bromophenyl) 6-oxo-3,4-diphenyl-1H-pyridazine-5-carboxylate?
The canonical SMILES for (4-bromophenyl) 6-oxo-3,4-diphenyl-1H-pyridazine-5-carboxylate is O=C(Oc1ccc(Br)cc1)c1c(-c2ccccc2)c(-c2ccccc2)n[nH]c1=O.
What is the InChIKey of (4-bromophenyl) 6-oxo-3,4-diphenyl-1H-pyridazine-5-carboxylate?
The InChIKey is VZEOPMLYSVKGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrN2O3/c24-17-11-13-18(14-12-17)29-23(28)20-19(15-7-3-1-4-8-15)21(25-26-22(20)27)16-9-5-2-6-10-16/h1-14H,(H,26,27).
What are the key properties of (4-bromophenyl) 6-oxo-3,4-diphenyl-1H-pyridazine-5-carboxylate?
(4-bromophenyl) 6-oxo-3,4-diphenyl-1H-pyridazine-5-carboxylate has a molecular weight of 447.29 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) 6-oxo-3,4-diphenyl-1H-pyridazine-5-carboxylate is sourced from PubChem (CID 20999041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).