5-[[1-(4-bromophenyl)-4-hydroxy-6-oxopyridazine-3-carbonyl]amino]-2-chlorobenzoic acid

C18H11BrClN3O5 — CID 108803869

IUPAC5-[[1-(4-bromophenyl)-4-hydroxy-6-oxopyridazine-3-carbonyl]amino]-2-chlorobenzoic acid
SMILESO=C(O)c1cc(NC(=O)c2nn(-c3ccc(Br)cc3)c(=O)cc2O)ccc1Cl
InChIInChI=1S/C18H11BrClN3O5/c19-9-1-4-11(5-2-9)23-15(25)8-14(24)16(22-23)17(26)21-10-3-6-13(20)12(7-10)18(27)28/h1-8,24H,(H,21,26)(H,27,28)
InChIKeyAHXNFPMJMRTVOW-UHFFFAOYSA-N
MW464.66 g/mol
LogP3.30
Rot. Bonds4

About 5-[[1-(4-bromophenyl)-4-hydroxy-6-oxopyridazine-3-carbonyl]amino]-2-chlorobenzoic acid

5-[[1-(4-bromophenyl)-4-hydroxy-6-oxopyridazine-3-carbonyl]amino]-2-chlorobenzoic acid (PubChem CID 108803869) has the molecular formula C18H11BrClN3O5 and a molecular weight of 464.66 g/mol. Its IUPAC name is 5-[[1-(4-bromophenyl)-4-hydroxy-6-oxopyridazine-3-carbonyl]amino]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[[1-(4-bromophenyl)-4-hydroxy-6-oxopyridazine-3-carbonyl]amino]-2-chlorobenzoic acid
PubChem CID108803869
Molecular FormulaC18H11BrClN3O5
Molecular Weight464.66 g/mol
Exact Mass462.96
IUPAC Name5-[[1-(4-bromophenyl)-4-hydroxy-6-oxopyridazine-3-carbonyl]amino]-2-chlorobenzoic acid
SMILESO=C(O)c1cc(NC(=O)c2nn(-c3ccc(Br)cc3)c(=O)cc2O)ccc1Cl
InChIInChI=1S/C18H11BrClN3O5/c19-9-1-4-11(5-2-9)23-15(25)8-14(24)16(22-23)17(26)21-10-3-6-13(20)12(7-10)18(27)28/h1-8,24H,(H,21,26)(H,27,28)
InChIKeyAHXNFPMJMRTVOW-UHFFFAOYSA-N
XLogP3.30
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.66
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-bromophenyl)-N-(3,5-dimethylphenyl)-4-hydroxy-6-oxopyridazine-3-carboxamide
CID 108803882
N-(3-acetylphenyl)-1-(4-bromophenyl)-4-hydroxy-6-oxopyridazine-3-carboxamide
CID 108803973
N-(3H-benzimidazol-5-yl)-1-(4-bromophenyl)-4-hydroxy-6-oxopyridazine-3-carboxamide
CID 108803980
ethyl 4-[[1-(4-bromophenyl)-4-hydroxy-6-oxopyridazine-3-carbonyl]amino]benzoate
CID 108791374
2-hydroxy-5-[[4-hydroxy-1-(3-methylphenyl)-6-oxopyridazine-3-carbonyl]amino]benzoic acid
CID 108798252
1-(4-bromophenyl)-4-hydroxy-6-oxo-N-propan-2-ylpyridazine-3-carboxamide
CID 108803932
1-(4-bromophenyl)-N-(4-chloro-2-methoxy-5-methylphenyl)-4-hydroxy-6-oxopyridazine-3-carboxamide
CID 108791549
1-(4-bromophenyl)-4-hydroxy-6-oxo-N-(1-phenylethyl)pyridazine-3-carboxamide
CID 108791405
1-(4-bromophenyl)-N-[4-(diethylamino)-2-methylphenyl]-4-hydroxy-6-oxopyridazine-3-carboxamide
CID 108791542
1-(4-bromophenyl)-4-hydroxy-N-(2-methyl-5-nitrophenyl)-6-oxopyridazine-3-carboxamide
CID 108803884
N-(3,4-dichlorophenyl)-4-hydroxy-1-(2-methoxyphenyl)-6-oxopyridazine-3-carboxamide
CID 108785180
2-chloro-5-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]benzoic acid
CID 60749367

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(4-bromophenyl)-4-hydroxy-6-oxopyridazine-3-carbonyl]amino]-2-chlorobenzoic acid?
The IUPAC name of 5-[[1-(4-bromophenyl)-4-hydroxy-6-oxopyridazine-3-carbonyl]amino]-2-chlorobenzoic acid (CID 108803869) is 5-[[1-(4-bromophenyl)-4-hydroxy-6-oxopyridazine-3-carbonyl]amino]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[[1-(4-bromophenyl)-4-hydroxy-6-oxopyridazine-3-carbonyl]amino]-2-chlorobenzoic acid?
The canonical SMILES for 5-[[1-(4-bromophenyl)-4-hydroxy-6-oxopyridazine-3-carbonyl]amino]-2-chlorobenzoic acid is O=C(O)c1cc(NC(=O)c2nn(-c3ccc(Br)cc3)c(=O)cc2O)ccc1Cl.
What is the InChIKey of 5-[[1-(4-bromophenyl)-4-hydroxy-6-oxopyridazine-3-carbonyl]amino]-2-chlorobenzoic acid?
The InChIKey is AHXNFPMJMRTVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrClN3O5/c19-9-1-4-11(5-2-9)23-15(25)8-14(24)16(22-23)17(26)21-10-3-6-13(20)12(7-10)18(27)28/h1-8,24H,(H,21,26)(H,27,28).
What are the key properties of 5-[[1-(4-bromophenyl)-4-hydroxy-6-oxopyridazine-3-carbonyl]amino]-2-chlorobenzoic acid?
5-[[1-(4-bromophenyl)-4-hydroxy-6-oxopyridazine-3-carbonyl]amino]-2-chlorobenzoic acid has a molecular weight of 464.66 g/mol, XLogP of 3.30, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(4-bromophenyl)-4-hydroxy-6-oxopyridazine-3-carbonyl]amino]-2-chlorobenzoic acid is sourced from PubChem (CID 108803869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).