1-(4-bromophenyl)-4-hydroxy-N-(2-methyl-5-nitrophenyl)-6-oxopyridazine-3-carboxamide

C18H13BrN4O5 — CID 108803884

IUPAC1-(4-bromophenyl)-4-hydroxy-N-(2-methyl-5-nitrophenyl)-6-oxopyridazine-3-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)c1nn(-c2ccc(Br)cc2)c(=O)cc1O
InChIInChI=1S/C18H13BrN4O5/c1-10-2-5-13(23(27)28)8-14(10)20-18(26)17-15(24)9-16(25)22(21-17)12-6-3-11(19)4-7-12/h2-9,24H,1H3,(H,20,26)
InChIKeyFGNHXFDDZPWDHP-UHFFFAOYSA-N
MW445.23 g/mol
LogP3.17
Rot. Bonds4

About 1-(4-bromophenyl)-4-hydroxy-N-(2-methyl-5-nitrophenyl)-6-oxopyridazine-3-carboxamide

1-(4-bromophenyl)-4-hydroxy-N-(2-methyl-5-nitrophenyl)-6-oxopyridazine-3-carboxamide (PubChem CID 108803884) has the molecular formula C18H13BrN4O5 and a molecular weight of 445.23 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-hydroxy-N-(2-methyl-5-nitrophenyl)-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name1-(4-bromophenyl)-4-hydroxy-N-(2-methyl-5-nitrophenyl)-6-oxopyridazine-3-carboxamide
PubChem CID108803884
Molecular FormulaC18H13BrN4O5
Molecular Weight445.23 g/mol
Exact Mass444.01
IUPAC Name1-(4-bromophenyl)-4-hydroxy-N-(2-methyl-5-nitrophenyl)-6-oxopyridazine-3-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)c1nn(-c2ccc(Br)cc2)c(=O)cc1O
InChIInChI=1S/C18H13BrN4O5/c1-10-2-5-13(23(27)28)8-14(10)20-18(26)17-15(24)9-16(25)22(21-17)12-6-3-11(19)4-7-12/h2-9,24H,1H3,(H,20,26)
InChIKeyFGNHXFDDZPWDHP-UHFFFAOYSA-N
XLogP3.17
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.23
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromophenyl)-N-(3,5-dimethylphenyl)-4-hydroxy-6-oxopyridazine-3-carboxamide
CID 108803882
4-hydroxy-N-(2-methoxy-5-nitrophenyl)-1-(3-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 108785165
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-propan-2-ylpyridazine-3-carboxamide
CID 108803932
N-(3-acetylphenyl)-1-(4-bromophenyl)-4-hydroxy-6-oxopyridazine-3-carboxamide
CID 108803973
2,4-dibromo-N-(2-methyl-5-nitrophenyl)benzamide
CID 103885202
1-(4-bromophenyl)-4-hydroxy-6-oxo-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyridazine-3-carboxamide
CID 108791469
N-(5-bromo-2-methylphenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55804504
1-methyl-N-(2-methyl-5-nitrophenyl)-2-oxopyridine-4-carboxamide
CID 103610887
4-bromo-N-(2-hydroxy-5-nitrophenyl)-1,5-dimethylpyrazole-3-carboxamide
CID 19266379
1-(4-bromophenyl)-4-hydroxy-6-oxo-N-(1-phenylethyl)pyridazine-3-carboxamide
CID 108791405
3-bromo-5-methyl-N-(2-methyl-5-nitrophenyl)benzamide
CID 104852061

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-hydroxy-N-(2-methyl-5-nitrophenyl)-6-oxopyridazine-3-carboxamide?
The IUPAC name of 1-(4-bromophenyl)-4-hydroxy-N-(2-methyl-5-nitrophenyl)-6-oxopyridazine-3-carboxamide (CID 108803884) is 1-(4-bromophenyl)-4-hydroxy-N-(2-methyl-5-nitrophenyl)-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for 1-(4-bromophenyl)-4-hydroxy-N-(2-methyl-5-nitrophenyl)-6-oxopyridazine-3-carboxamide?
The canonical SMILES for 1-(4-bromophenyl)-4-hydroxy-N-(2-methyl-5-nitrophenyl)-6-oxopyridazine-3-carboxamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)c1nn(-c2ccc(Br)cc2)c(=O)cc1O.
What is the InChIKey of 1-(4-bromophenyl)-4-hydroxy-N-(2-methyl-5-nitrophenyl)-6-oxopyridazine-3-carboxamide?
The InChIKey is FGNHXFDDZPWDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN4O5/c1-10-2-5-13(23(27)28)8-14(10)20-18(26)17-15(24)9-16(25)22(21-17)12-6-3-11(19)4-7-12/h2-9,24H,1H3,(H,20,26).
What are the key properties of 1-(4-bromophenyl)-4-hydroxy-N-(2-methyl-5-nitrophenyl)-6-oxopyridazine-3-carboxamide?
1-(4-bromophenyl)-4-hydroxy-N-(2-methyl-5-nitrophenyl)-6-oxopyridazine-3-carboxamide has a molecular weight of 445.23 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-4-hydroxy-N-(2-methyl-5-nitrophenyl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 108803884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).