1-benzyl-N-[1-(4-bromophenyl)propyl]-6-oxopyridazine-3-carboxamide

C21H20BrN3O2 — CID 42907397

IUPAC1-benzyl-N-[1-(4-bromophenyl)propyl]-6-oxopyridazine-3-carboxamide
SMILESCCC(NC(=O)c1ccc(=O)n(Cc2ccccc2)n1)c1ccc(Br)cc1
InChIInChI=1S/C21H20BrN3O2/c1-2-18(16-8-10-17(22)11-9-16)23-21(27)19-12-13-20(26)25(24-19)14-15-6-4-3-5-7-15/h3-13,18H,2,14H2,1H3,(H,23,27)
InChIKeyWGWMTEYVIIIYMA-UHFFFAOYSA-N
MW426.31 g/mol
LogP3.94
Rot. Bonds6

About 1-benzyl-N-[1-(4-bromophenyl)propyl]-6-oxopyridazine-3-carboxamide

1-benzyl-N-[1-(4-bromophenyl)propyl]-6-oxopyridazine-3-carboxamide (PubChem CID 42907397) has the molecular formula C21H20BrN3O2 and a molecular weight of 426.31 g/mol. Its IUPAC name is 1-benzyl-N-[1-(4-bromophenyl)propyl]-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[1-(4-bromophenyl)propyl]-6-oxopyridazine-3-carboxamide
PubChem CID42907397
Molecular FormulaC21H20BrN3O2
Molecular Weight426.31 g/mol
Exact Mass425.07
IUPAC Name1-benzyl-N-[1-(4-bromophenyl)propyl]-6-oxopyridazine-3-carboxamide
SMILESCCC(NC(=O)c1ccc(=O)n(Cc2ccccc2)n1)c1ccc(Br)cc1
InChIInChI=1S/C21H20BrN3O2/c1-2-18(16-8-10-17(22)11-9-16)23-21(27)19-12-13-20(26)25(24-19)14-15-6-4-3-5-7-15/h3-13,18H,2,14H2,1H3,(H,23,27)
InChIKeyWGWMTEYVIIIYMA-UHFFFAOYSA-N
XLogP3.94
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.31
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-N-[(1R)-1-(4-methoxyphenyl)propyl]-6-oxopyridazine-3-carboxamide
CID 32821068
1-benzyl-N-[(1S)-1-(4-methoxyphenyl)propyl]-6-oxopyridazine-3-carboxamide
CID 32821069
1-benzyl-N-[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-6-oxopyridazine-3-carboxamide
CID 51923701
N-(2-amino-2-oxo-1-phenylethyl)-1-benzyl-6-oxopyridazine-3-carboxamide
CID 51308720
1-benzyl-6-oxo-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]pyridazine-3-carboxamide
CID 51923294
1-benzyl-N-(2-methylpropyl)-6-oxopyridazine-3-carboxamide
CID 42161849
N-[(1S)-1-(4-bromophenyl)propyl]benzamide
CID 26776311
(2R)-2-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-4-methylpentanoic acid
CID 119364680
N-[1-(4-bromophenyl)propyl]-6-chloropyridazine-3-carboxamide
CID 61041098
1-[(4-bromophenyl)methyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 41247833
1-benzyl-6-oxo-N-(3-propan-2-ylphenyl)pyridazine-3-carboxamide
CID 31484146
1-benzyl-6-oxo-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyridazine-3-carboxamide
CID 17443641

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[1-(4-bromophenyl)propyl]-6-oxopyridazine-3-carboxamide?
The IUPAC name of 1-benzyl-N-[1-(4-bromophenyl)propyl]-6-oxopyridazine-3-carboxamide (CID 42907397) is 1-benzyl-N-[1-(4-bromophenyl)propyl]-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[1-(4-bromophenyl)propyl]-6-oxopyridazine-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[1-(4-bromophenyl)propyl]-6-oxopyridazine-3-carboxamide is CCC(NC(=O)c1ccc(=O)n(Cc2ccccc2)n1)c1ccc(Br)cc1.
What is the InChIKey of 1-benzyl-N-[1-(4-bromophenyl)propyl]-6-oxopyridazine-3-carboxamide?
The InChIKey is WGWMTEYVIIIYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O2/c1-2-18(16-8-10-17(22)11-9-16)23-21(27)19-12-13-20(26)25(24-19)14-15-6-4-3-5-7-15/h3-13,18H,2,14H2,1H3,(H,23,27).
What are the key properties of 1-benzyl-N-[1-(4-bromophenyl)propyl]-6-oxopyridazine-3-carboxamide?
1-benzyl-N-[1-(4-bromophenyl)propyl]-6-oxopyridazine-3-carboxamide has a molecular weight of 426.31 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[1-(4-bromophenyl)propyl]-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 42907397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).