4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methyl-6-nitrophenyl)butanamide

C22H22N4O5 — CID 16885159

IUPAC4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methyl-6-nitrophenyl)butanamide
SMILESCOc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3c(C)cccc3[N+](=O)[O-])n2)cc1
InChIInChI=1S/C22H22N4O5/c1-15-5-3-6-19(26(29)30)22(15)23-20(27)7-4-14-25-21(28)13-12-18(24-25)16-8-10-17(31-2)11-9-16/h3,5-6,8-13H,4,7,14H2,1-2H3,(H,23,27)
InChIKeyZDCOEMLAPJDSNS-UHFFFAOYSA-N
MW422.44 g/mol
LogP3.55
Rot. Bonds8

About 4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methyl-6-nitrophenyl)butanamide

4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methyl-6-nitrophenyl)butanamide (PubChem CID 16885159) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is 4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methyl-6-nitrophenyl)butanamide.

Molecular Properties

Compound Name4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methyl-6-nitrophenyl)butanamide
PubChem CID16885159
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Name4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methyl-6-nitrophenyl)butanamide
SMILESCOc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3c(C)cccc3[N+](=O)[O-])n2)cc1
InChIInChI=1S/C22H22N4O5/c1-15-5-3-6-19(26(29)30)22(15)23-20(27)7-4-14-25-21(28)13-12-18(24-25)16-8-10-17(31-2)11-9-16/h3,5-6,8-13H,4,7,14H2,1-2H3,(H,23,27)
InChIKeyZDCOEMLAPJDSNS-UHFFFAOYSA-N
XLogP3.55
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.55
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

N-(4-methoxyphenyl)-4-(6-oxo-3-phenylpyridazin-1-yl)butanamide
CID 16884439
4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-nitrophenyl)butanamide
CID 16885379
4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-nitrophenyl)butanamide
CID 16885226
2-[4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butanoylamino]benzamide
CID 16885167
4-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-fluoro-3-nitrophenyl)butanamide
CID 16885594
N-(2,3-dimethylphenyl)-4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide
CID 16885730
4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 16885105
N-(2,4-dimethylphenyl)-4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]butanamide
CID 16885266
4-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-(2-methoxy-5-nitrophenyl)butanamide
CID 16884833
N-(5-acetamido-2-methoxyphenyl)-4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butanamide
CID 16885171
N-[(4-methoxyphenyl)methyl]-4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]butanamide
CID 16885202
4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(pyridin-2-ylmethyl)butanamide
CID 16885051

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methyl-6-nitrophenyl)butanamide?
The IUPAC name of 4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methyl-6-nitrophenyl)butanamide (CID 16885159) is 4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methyl-6-nitrophenyl)butanamide.
What is the SMILES notation for 4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methyl-6-nitrophenyl)butanamide?
The canonical SMILES for 4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methyl-6-nitrophenyl)butanamide is COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3c(C)cccc3[N+](=O)[O-])n2)cc1.
What is the InChIKey of 4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methyl-6-nitrophenyl)butanamide?
The InChIKey is ZDCOEMLAPJDSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5/c1-15-5-3-6-19(26(29)30)22(15)23-20(27)7-4-14-25-21(28)13-12-18(24-25)16-8-10-17(31-2)11-9-16/h3,5-6,8-13H,4,7,14H2,1-2H3,(H,23,27).
What are the key properties of 4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methyl-6-nitrophenyl)butanamide?
4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methyl-6-nitrophenyl)butanamide has a molecular weight of 422.44 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methyl-6-nitrophenyl)butanamide is sourced from PubChem (CID 16885159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).