1-(4-bromophenyl)-N-[4-(diethylamino)-2-methylphenyl]-4-hydroxy-6-oxopyridazine-3-carboxamide

C22H23BrN4O3 — CID 108791542

IUPAC1-(4-bromophenyl)-N-[4-(diethylamino)-2-methylphenyl]-4-hydroxy-6-oxopyridazine-3-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)c2nn(-c3ccc(Br)cc3)c(=O)cc2O)c(C)c1
InChIInChI=1S/C22H23BrN4O3/c1-4-26(5-2)17-10-11-18(14(3)12-17)24-22(30)21-19(28)13-20(29)27(25-21)16-8-6-15(23)7-9-16/h6-13,28H,4-5H2,1-3H3,(H,24,30)
InChIKeyJPTQFIFKNDICTI-UHFFFAOYSA-N
MW471.36 g/mol
LogP4.11
Rot. Bonds6

About 1-(4-bromophenyl)-N-[4-(diethylamino)-2-methylphenyl]-4-hydroxy-6-oxopyridazine-3-carboxamide

1-(4-bromophenyl)-N-[4-(diethylamino)-2-methylphenyl]-4-hydroxy-6-oxopyridazine-3-carboxamide (PubChem CID 108791542) has the molecular formula C22H23BrN4O3 and a molecular weight of 471.36 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N-[4-(diethylamino)-2-methylphenyl]-4-hydroxy-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name1-(4-bromophenyl)-N-[4-(diethylamino)-2-methylphenyl]-4-hydroxy-6-oxopyridazine-3-carboxamide
PubChem CID108791542
Molecular FormulaC22H23BrN4O3
Molecular Weight471.36 g/mol
Exact Mass470.10
IUPAC Name1-(4-bromophenyl)-N-[4-(diethylamino)-2-methylphenyl]-4-hydroxy-6-oxopyridazine-3-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)c2nn(-c3ccc(Br)cc3)c(=O)cc2O)c(C)c1
InChIInChI=1S/C22H23BrN4O3/c1-4-26(5-2)17-10-11-18(14(3)12-17)24-22(30)21-19(28)13-20(29)27(25-21)16-8-6-15(23)7-9-16/h6-13,28H,4-5H2,1-3H3,(H,24,30)
InChIKeyJPTQFIFKNDICTI-UHFFFAOYSA-N
XLogP4.11
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.36
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromophenyl)-N-(3,5-dimethylphenyl)-4-hydroxy-6-oxopyridazine-3-carboxamide
CID 108803882
1-(4-bromophenyl)-4-hydroxy-N-(2-methyl-5-nitrophenyl)-6-oxopyridazine-3-carboxamide
CID 108803884
1-(4-bromophenyl)-N-(4-chloro-2-methoxy-5-methylphenyl)-4-hydroxy-6-oxopyridazine-3-carboxamide
CID 108791549
ethyl 4-[[1-(4-bromophenyl)-4-hydroxy-6-oxopyridazine-3-carbonyl]amino]benzoate
CID 108791374
1-(4-bromophenyl)-4-hydroxy-6-oxo-N-propan-2-ylpyridazine-3-carboxamide
CID 108803932
1-(4-bromophenyl)-N-[3-(diethylamino)propyl]-4-hydroxy-6-oxopyridazine-3-carboxamide
CID 108791473
N-(4-bromo-2-methylphenyl)-4-hydroxy-1-(2-methoxyphenyl)-6-oxopyridazine-3-carboxamide
CID 108798420
N-(3-acetylphenyl)-1-(4-bromophenyl)-4-hydroxy-6-oxopyridazine-3-carboxamide
CID 108803973
1-[2-(4-bromophenyl)ethyl]-3-[4-(diethylamino)-2-methylphenyl]urea
CID 108902455
1-(4-bromophenyl)-4-hydroxy-N-(6-methyl-1,3-benzothiazol-2-yl)-6-oxopyridazine-3-carboxamide
CID 108791547
1-(4-bromophenyl)-4-hydroxy-6-oxo-N-(1-phenylethyl)pyridazine-3-carboxamide
CID 108791405
N-[4-(diethylamino)-2-methylphenyl]-5-methyl-1-phenylpyrazole-4-carboxamide
CID 108791923

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-N-[4-(diethylamino)-2-methylphenyl]-4-hydroxy-6-oxopyridazine-3-carboxamide?
The IUPAC name of 1-(4-bromophenyl)-N-[4-(diethylamino)-2-methylphenyl]-4-hydroxy-6-oxopyridazine-3-carboxamide (CID 108791542) is 1-(4-bromophenyl)-N-[4-(diethylamino)-2-methylphenyl]-4-hydroxy-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for 1-(4-bromophenyl)-N-[4-(diethylamino)-2-methylphenyl]-4-hydroxy-6-oxopyridazine-3-carboxamide?
The canonical SMILES for 1-(4-bromophenyl)-N-[4-(diethylamino)-2-methylphenyl]-4-hydroxy-6-oxopyridazine-3-carboxamide is CCN(CC)c1ccc(NC(=O)c2nn(-c3ccc(Br)cc3)c(=O)cc2O)c(C)c1.
What is the InChIKey of 1-(4-bromophenyl)-N-[4-(diethylamino)-2-methylphenyl]-4-hydroxy-6-oxopyridazine-3-carboxamide?
The InChIKey is JPTQFIFKNDICTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN4O3/c1-4-26(5-2)17-10-11-18(14(3)12-17)24-22(30)21-19(28)13-20(29)27(25-21)16-8-6-15(23)7-9-16/h6-13,28H,4-5H2,1-3H3,(H,24,30).
What are the key properties of 1-(4-bromophenyl)-N-[4-(diethylamino)-2-methylphenyl]-4-hydroxy-6-oxopyridazine-3-carboxamide?
1-(4-bromophenyl)-N-[4-(diethylamino)-2-methylphenyl]-4-hydroxy-6-oxopyridazine-3-carboxamide has a molecular weight of 471.36 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-N-[4-(diethylamino)-2-methylphenyl]-4-hydroxy-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 108791542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).