3-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]benzoic acid

C17H13ClN2O3 — CID 45408122

IUPAC3-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]benzoic acid
SMILESO=C(O)c1cccc(N2N=C(c3ccc(Cl)cc3)CCC2=O)c1
InChIInChI=1S/C17H13ClN2O3/c18-13-6-4-11(5-7-13)15-8-9-16(21)20(19-15)14-3-1-2-12(10-14)17(22)23/h1-7,10H,8-9H2,(H,22,23)
InChIKeyQBZZRVUCSXDNAD-UHFFFAOYSA-N
MW328.76 g/mol
LogP3.57
Rot. Bonds3

About 3-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]benzoic acid

3-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]benzoic acid (PubChem CID 45408122) has the molecular formula C17H13ClN2O3 and a molecular weight of 328.76 g/mol. Its IUPAC name is 3-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]benzoic acid
PubChem CID45408122
Molecular FormulaC17H13ClN2O3
Molecular Weight328.76 g/mol
Exact Mass328.06
IUPAC Name3-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]benzoic acid
SMILESO=C(O)c1cccc(N2N=C(c3ccc(Cl)cc3)CCC2=O)c1
InChIInChI=1S/C17H13ClN2O3/c18-13-6-4-11(5-7-13)15-8-9-16(21)20(19-15)14-3-1-2-12(10-14)17(22)23/h1-7,10H,8-9H2,(H,22,23)
InChIKeyQBZZRVUCSXDNAD-UHFFFAOYSA-N
XLogP3.57
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]benzoic acid
CID 24786705
3-(4-chlorophenyl)benzoic acid
CID 2757419
1-(3-fluorophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
CID 54978174
3-[(4E)-4-[(5-chloro-2-ethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5441780
3-[(4E)-4-[(2-hydroxyphenyl)methylidene]-5-oxo-3-phenylpyrazol-1-yl]benzoic acid
CID 136877524
3-(2-oxopiperidin-1-yl)benzoic acid
CID 24689039
3-[5-(4-chlorophenyl)-3-quinoxalin-6-yl-1,2,4-triazol-1-yl]benzoic acid
CID 177237124
3-[3-(4-chlorophenyl)-5-quinoxalin-6-yl-1,2,4-triazol-1-yl]benzoic acid
CID 177237121
3-(4-chloropyrazol-1-yl)benzoic acid
CID 63942478
[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone
CID 12972096
1-(4-carboxyphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
CID 25219455
2-(4-chlorophenyl)-6-(pyrrolidine-1-carbonyl)-4,5-dihydropyridazin-3-one
CID 941442

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]benzoic acid?
The IUPAC name of 3-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]benzoic acid (CID 45408122) is 3-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]benzoic acid.
What is the SMILES notation for 3-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]benzoic acid?
The canonical SMILES for 3-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]benzoic acid is O=C(O)c1cccc(N2N=C(c3ccc(Cl)cc3)CCC2=O)c1.
What is the InChIKey of 3-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]benzoic acid?
The InChIKey is QBZZRVUCSXDNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O3/c18-13-6-4-11(5-7-13)15-8-9-16(21)20(19-15)14-3-1-2-12(10-14)17(22)23/h1-7,10H,8-9H2,(H,22,23).
What are the key properties of 3-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]benzoic acid?
3-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]benzoic acid has a molecular weight of 328.76 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]benzoic acid is sourced from PubChem (CID 45408122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).