1-(6-imidazol-1-ylpyridazin-3-yl)-N-(2-methoxy-5-nitrophenyl)piperidine-3-carboxamide

C20H21N7O4 — CID 90514827

IUPAC1-(6-imidazol-1-ylpyridazin-3-yl)-N-(2-methoxy-5-nitrophenyl)piperidine-3-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C1CCCN(c2ccc(-n3ccnc3)nn2)C1
InChIInChI=1S/C20H21N7O4/c1-31-17-5-4-15(27(29)30)11-16(17)22-20(28)14-3-2-9-25(12-14)18-6-7-19(24-23-18)26-10-8-21-13-26/h4-8,10-11,13-14H,2-3,9,12H2,1H3,(H,22,28)
InChIKeyJQMBXHGKJZJAPQ-UHFFFAOYSA-N
MW423.43 g/mol
LogP2.43
Rot. Bonds6

About 1-(6-imidazol-1-ylpyridazin-3-yl)-N-(2-methoxy-5-nitrophenyl)piperidine-3-carboxamide

1-(6-imidazol-1-ylpyridazin-3-yl)-N-(2-methoxy-5-nitrophenyl)piperidine-3-carboxamide (PubChem CID 90514827) has the molecular formula C20H21N7O4 and a molecular weight of 423.43 g/mol. Its IUPAC name is 1-(6-imidazol-1-ylpyridazin-3-yl)-N-(2-methoxy-5-nitrophenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(6-imidazol-1-ylpyridazin-3-yl)-N-(2-methoxy-5-nitrophenyl)piperidine-3-carboxamide
PubChem CID90514827
Molecular FormulaC20H21N7O4
Molecular Weight423.43 g/mol
Exact Mass423.17
IUPAC Name1-(6-imidazol-1-ylpyridazin-3-yl)-N-(2-methoxy-5-nitrophenyl)piperidine-3-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C1CCCN(c2ccc(-n3ccnc3)nn2)C1
InChIInChI=1S/C20H21N7O4/c1-31-17-5-4-15(27(29)30)11-16(17)22-20(28)14-3-2-9-25(12-14)18-6-7-19(24-23-18)26-10-8-21-13-26/h4-8,10-11,13-14H,2-3,9,12H2,1H3,(H,22,28)
InChIKeyJQMBXHGKJZJAPQ-UHFFFAOYSA-N
XLogP2.43
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

1-(6-imidazol-1-ylpyridazin-3-yl)-N-(2-methoxy-5-methylphenyl)piperidine-3-carboxamide
CID 90514804
N-(2-methoxy-5-nitrophenyl)-1-(6-methylpyridazin-3-yl)piperidine-3-carboxamide
CID 121118520
(3R)-N-(2-methoxy-5-nitrophenyl)-1-methylpiperidine-3-carboxamide
CID 99970147
N-(2-methyl-5-nitrophenyl)-1-(6-methylpyridazin-3-yl)piperidine-3-carboxamide
CID 121118614
N-(2,5-difluorophenyl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 90514846
1-(6-imidazol-1-ylpyridazin-3-yl)-N-(2-methylsulfanylphenyl)piperidine-3-carboxamide
CID 52993023
1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-(2-methoxy-4-nitrophenyl)piperidine-3-carboxamide
CID 121071300
N-(2,5-dimethoxyphenyl)-1-(6-methylpyridazin-3-yl)piperidine-3-carboxamide
CID 121118430
N-(3-chloro-2-methylphenyl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 90514810
N-(2,6-dimethylphenyl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 90514780
N-(4-fluorophenyl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 90514741
1-(6-imidazol-1-ylpyridazin-3-yl)-N-(4-methyl-1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 90514767

Frequently Asked Questions

What is the IUPAC name of 1-(6-imidazol-1-ylpyridazin-3-yl)-N-(2-methoxy-5-nitrophenyl)piperidine-3-carboxamide?
The IUPAC name of 1-(6-imidazol-1-ylpyridazin-3-yl)-N-(2-methoxy-5-nitrophenyl)piperidine-3-carboxamide (CID 90514827) is 1-(6-imidazol-1-ylpyridazin-3-yl)-N-(2-methoxy-5-nitrophenyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-(6-imidazol-1-ylpyridazin-3-yl)-N-(2-methoxy-5-nitrophenyl)piperidine-3-carboxamide?
The canonical SMILES for 1-(6-imidazol-1-ylpyridazin-3-yl)-N-(2-methoxy-5-nitrophenyl)piperidine-3-carboxamide is COc1ccc([N+](=O)[O-])cc1NC(=O)C1CCCN(c2ccc(-n3ccnc3)nn2)C1.
What is the InChIKey of 1-(6-imidazol-1-ylpyridazin-3-yl)-N-(2-methoxy-5-nitrophenyl)piperidine-3-carboxamide?
The InChIKey is JQMBXHGKJZJAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O4/c1-31-17-5-4-15(27(29)30)11-16(17)22-20(28)14-3-2-9-25(12-14)18-6-7-19(24-23-18)26-10-8-21-13-26/h4-8,10-11,13-14H,2-3,9,12H2,1H3,(H,22,28).
What are the key properties of 1-(6-imidazol-1-ylpyridazin-3-yl)-N-(2-methoxy-5-nitrophenyl)piperidine-3-carboxamide?
1-(6-imidazol-1-ylpyridazin-3-yl)-N-(2-methoxy-5-nitrophenyl)piperidine-3-carboxamide has a molecular weight of 423.43 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-imidazol-1-ylpyridazin-3-yl)-N-(2-methoxy-5-nitrophenyl)piperidine-3-carboxamide is sourced from PubChem (CID 90514827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).