4-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-(2-methoxy-5-nitrophenyl)butanamide

C21H19BrN4O5 — CID 16884833

IUPAC4-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-(2-methoxy-5-nitrophenyl)butanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CCCn1nc(-c2ccc(Br)cc2)ccc1=O
InChIInChI=1S/C21H19BrN4O5/c1-31-19-10-8-16(26(29)30)13-18(19)23-20(27)3-2-12-25-21(28)11-9-17(24-25)14-4-6-15(22)7-5-14/h4-11,13H,2-3,12H2,1H3,(H,23,27)
InChIKeyBULJVELZMOBYPQ-UHFFFAOYSA-N
MW487.31 g/mol
LogP4.01
Rot. Bonds8

About 4-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-(2-methoxy-5-nitrophenyl)butanamide

4-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-(2-methoxy-5-nitrophenyl)butanamide (PubChem CID 16884833) has the molecular formula C21H19BrN4O5 and a molecular weight of 487.31 g/mol. Its IUPAC name is 4-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-(2-methoxy-5-nitrophenyl)butanamide.

Molecular Properties

Compound Name4-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-(2-methoxy-5-nitrophenyl)butanamide
PubChem CID16884833
Molecular FormulaC21H19BrN4O5
Molecular Weight487.31 g/mol
Exact Mass486.05
IUPAC Name4-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-(2-methoxy-5-nitrophenyl)butanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CCCn1nc(-c2ccc(Br)cc2)ccc1=O
InChIInChI=1S/C21H19BrN4O5/c1-31-19-10-8-16(26(29)30)13-18(19)23-20(27)3-2-12-25-21(28)11-9-17(24-25)14-4-6-15(22)7-5-14/h4-11,13H,2-3,12H2,1H3,(H,23,27)
InChIKeyBULJVELZMOBYPQ-UHFFFAOYSA-N
XLogP4.01
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.31
LogP ≤ 54.01
H-Bond Donors ≤ 51
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

2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-(2-methoxy-5-nitrophenyl)acetamide
CID 121051622
4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-nitrophenyl)butanamide
CID 16885379
2-[3-(4-ethylphenyl)-6-oxopyridazin-1-yl]-N-(2-methoxy-5-nitrophenyl)acetamide
CID 121050893
2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methoxy-5-nitrophenyl)acetamide
CID 121050441
N-(5-acetamido-2-methoxyphenyl)-4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butanamide
CID 16885171
N-[2-methoxy-5-(trifluoromethyl)phenyl]-4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide
CID 16885783
4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-nitrophenyl)butanamide
CID 16885226
4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]butanamide
CID 16884696
N-(4-acetamidophenyl)-4-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]butanamide
CID 16884859
4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]butanamide
CID 16885474
4-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-(2,5-difluorophenyl)butanamide
CID 16884849
N-(2-chlorophenyl)-4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanamide
CID 16885406

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-(2-methoxy-5-nitrophenyl)butanamide?
The IUPAC name of 4-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-(2-methoxy-5-nitrophenyl)butanamide (CID 16884833) is 4-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-(2-methoxy-5-nitrophenyl)butanamide.
What is the SMILES notation for 4-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-(2-methoxy-5-nitrophenyl)butanamide?
The canonical SMILES for 4-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-(2-methoxy-5-nitrophenyl)butanamide is COc1ccc([N+](=O)[O-])cc1NC(=O)CCCn1nc(-c2ccc(Br)cc2)ccc1=O.
What is the InChIKey of 4-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-(2-methoxy-5-nitrophenyl)butanamide?
The InChIKey is BULJVELZMOBYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O5/c1-31-19-10-8-16(26(29)30)13-18(19)23-20(27)3-2-12-25-21(28)11-9-17(24-25)14-4-6-15(22)7-5-14/h4-11,13H,2-3,12H2,1H3,(H,23,27).
What are the key properties of 4-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-(2-methoxy-5-nitrophenyl)butanamide?
4-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-(2-methoxy-5-nitrophenyl)butanamide has a molecular weight of 487.31 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-(2-methoxy-5-nitrophenyl)butanamide is sourced from PubChem (CID 16884833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).