N-(2-cyano-4-nitrophenyl)-1-[6-(2-phenylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide

C26H22N8O3 — CID 121104094

IUPACN-(2-cyano-4-nitrophenyl)-1-[6-(2-phenylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC(=O)C1CCCN(c2ccc(-n3ccnc3-c3ccccc3)nn2)C1
InChIInChI=1S/C26H22N8O3/c27-16-20-15-21(34(36)37)8-9-22(20)29-26(35)19-7-4-13-32(17-19)23-10-11-24(31-30-23)33-14-12-28-25(33)18-5-2-1-3-6-18/h1-3,5-6,8-12,14-15,19H,4,7,13,17H2,(H,29,35)
InChIKeyLDKWCEYJEAIFBG-UHFFFAOYSA-N
MW494.52 g/mol
LogP3.96
Rot. Bonds6

About N-(2-cyano-4-nitrophenyl)-1-[6-(2-phenylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide

N-(2-cyano-4-nitrophenyl)-1-[6-(2-phenylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide (PubChem CID 121104094) has the molecular formula C26H22N8O3 and a molecular weight of 494.52 g/mol. Its IUPAC name is N-(2-cyano-4-nitrophenyl)-1-[6-(2-phenylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-cyano-4-nitrophenyl)-1-[6-(2-phenylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
PubChem CID121104094
Molecular FormulaC26H22N8O3
Molecular Weight494.52 g/mol
Exact Mass494.18
IUPAC NameN-(2-cyano-4-nitrophenyl)-1-[6-(2-phenylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC(=O)C1CCCN(c2ccc(-n3ccnc3-c3ccccc3)nn2)C1
InChIInChI=1S/C26H22N8O3/c27-16-20-15-21(34(36)37)8-9-22(20)29-26(35)19-7-4-13-32(17-19)23-10-11-24(31-30-23)33-14-12-28-25(33)18-5-2-1-3-6-18/h1-3,5-6,8-12,14-15,19H,4,7,13,17H2,(H,29,35)
InChIKeyLDKWCEYJEAIFBG-UHFFFAOYSA-N
XLogP3.96
TPSA142.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 53.96
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

N-(4-nitrophenyl)-1-[6-(2-phenylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 121103992
N-(2-cyano-4-nitrophenyl)-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 121071084
1-[6-(2-phenylimidazol-1-yl)pyridazin-3-yl]-N-pyrimidin-2-ylpiperidine-3-carboxamide
CID 121104107
N-(2-carbamoylphenyl)-1-[6-(2-phenylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 121103999
N-(3,5-dimethylphenyl)-1-[6-(2-phenylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 121104023
1-[6-(2-phenylimidazol-1-yl)pyridazin-3-yl]-N-[2-(trifluoromethoxy)phenyl]piperidine-3-carboxamide
CID 121104134
N-(3-methyl-1,2-thiazol-5-yl)-1-[6-(2-phenylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 121104136
N-(6-methyl-2-pyridinyl)-1-[6-(2-phenylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 121104008
N-(2-methyl-4-nitrophenyl)-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 90514403
N-(2-phenylethyl)-1-[6-(2-phenylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 121104048
N-(2-methyl-5-nitrophenyl)-1-(6-methylpyridazin-3-yl)piperidine-3-carboxamide
CID 121118614
(3R)-N-(4-nitrophenyl)-1-(6-phenylpyridazin-3-yl)piperidine-3-carboxamide
CID 30866078

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-4-nitrophenyl)-1-[6-(2-phenylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide?
The IUPAC name of N-(2-cyano-4-nitrophenyl)-1-[6-(2-phenylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide (CID 121104094) is N-(2-cyano-4-nitrophenyl)-1-[6-(2-phenylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-(2-cyano-4-nitrophenyl)-1-[6-(2-phenylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide?
The canonical SMILES for N-(2-cyano-4-nitrophenyl)-1-[6-(2-phenylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide is N#Cc1cc([N+](=O)[O-])ccc1NC(=O)C1CCCN(c2ccc(-n3ccnc3-c3ccccc3)nn2)C1.
What is the InChIKey of N-(2-cyano-4-nitrophenyl)-1-[6-(2-phenylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide?
The InChIKey is LDKWCEYJEAIFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N8O3/c27-16-20-15-21(34(36)37)8-9-22(20)29-26(35)19-7-4-13-32(17-19)23-10-11-24(31-30-23)33-14-12-28-25(33)18-5-2-1-3-6-18/h1-3,5-6,8-12,14-15,19H,4,7,13,17H2,(H,29,35).
What are the key properties of N-(2-cyano-4-nitrophenyl)-1-[6-(2-phenylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide?
N-(2-cyano-4-nitrophenyl)-1-[6-(2-phenylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide has a molecular weight of 494.52 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-4-nitrophenyl)-1-[6-(2-phenylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide is sourced from PubChem (CID 121104094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).