1-(4-bromophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide

C21H22BrN3O4 — CID 4283336

IUPAC1-(4-bromophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)C2=NN(c3ccc(Br)cc3)C(=O)CC2)cc1OC
InChIInChI=1S/C21H22BrN3O4/c1-28-18-9-3-14(13-19(18)29-2)11-12-23-21(27)17-8-10-20(26)25(24-17)16-6-4-15(22)5-7-16/h3-7,9,13H,8,10-12H2,1-2H3,(H,23,27)
InChIKeyRWBJEDKESBEZHZ-UHFFFAOYSA-N
MW460.33 g/mol
LogP3.31
Rot. Bonds7

About 1-(4-bromophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide

1-(4-bromophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide (PubChem CID 4283336) has the molecular formula C21H22BrN3O4 and a molecular weight of 460.33 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

Compound Name1-(4-bromophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
PubChem CID4283336
Molecular FormulaC21H22BrN3O4
Molecular Weight460.33 g/mol
Exact Mass459.08
IUPAC Name1-(4-bromophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)C2=NN(c3ccc(Br)cc3)C(=O)CC2)cc1OC
InChIInChI=1S/C21H22BrN3O4/c1-28-18-9-3-14(13-19(18)29-2)11-12-23-21(27)17-8-10-20(26)25(24-17)16-6-4-15(22)5-7-16/h3-7,9,13H,8,10-12H2,1-2H3,(H,23,27)
InChIKeyRWBJEDKESBEZHZ-UHFFFAOYSA-N
XLogP3.31
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.33
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 3992311
1-(4-bromophenyl)-N-[(2-methoxyphenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 5166942
1-(3-chloro-4-methylphenyl)-N-[2-(4-methoxyphenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 16591043
1-[2-(4-bromophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108891454
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide
CID 18196785
2-(4-bromoanilino)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 40684742
6-oxo-1-phenyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]-4,5-dihydropyridazine-3-carboxamide
CID 30525594
5-amino-1-[(4-bromophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]triazole-4-carboxamide
CID 18578877
1-(4-bromophenyl)-3-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2-carboxamide
CID 3532306
5-(4-bromophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-oxazole-3-carboxamide
CID 15994186
4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylpyrrole-2-carboxamide
CID 86911932
4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 78885111

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The IUPAC name of 1-(4-bromophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide (CID 4283336) is 1-(4-bromophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide.
What is the SMILES notation for 1-(4-bromophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The canonical SMILES for 1-(4-bromophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide is COc1ccc(CCNC(=O)C2=NN(c3ccc(Br)cc3)C(=O)CC2)cc1OC.
What is the InChIKey of 1-(4-bromophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The InChIKey is RWBJEDKESBEZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O4/c1-28-18-9-3-14(13-19(18)29-2)11-12-23-21(27)17-8-10-20(26)25(24-17)16-6-4-15(22)5-7-16/h3-7,9,13H,8,10-12H2,1-2H3,(H,23,27).
What are the key properties of 1-(4-bromophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
1-(4-bromophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 460.33 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 4283336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).