N-(2-cyano-4-nitrophenyl)-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-3-carboxamide

C22H19N7O3 — CID 121071084

IUPACN-(2-cyano-4-nitrophenyl)-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-3-carboxamide
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC(=O)C1CCCN(c2ccc(-c3cccnc3)nn2)C1
InChIInChI=1S/C22H19N7O3/c23-12-17-11-18(29(31)32)5-6-19(17)25-22(30)16-4-2-10-28(14-16)21-8-7-20(26-27-21)15-3-1-9-24-13-15/h1,3,5-9,11,13,16H,2,4,10,14H2,(H,25,30)
InChIKeyXBXYLOZDNOGMPY-UHFFFAOYSA-N
MW429.44 g/mol
LogP3.17
Rot. Bonds5

About N-(2-cyano-4-nitrophenyl)-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-3-carboxamide

N-(2-cyano-4-nitrophenyl)-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-3-carboxamide (PubChem CID 121071084) has the molecular formula C22H19N7O3 and a molecular weight of 429.44 g/mol. Its IUPAC name is N-(2-cyano-4-nitrophenyl)-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-cyano-4-nitrophenyl)-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-3-carboxamide
PubChem CID121071084
Molecular FormulaC22H19N7O3
Molecular Weight429.44 g/mol
Exact Mass429.15
IUPAC NameN-(2-cyano-4-nitrophenyl)-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-3-carboxamide
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC(=O)C1CCCN(c2ccc(-c3cccnc3)nn2)C1
InChIInChI=1S/C22H19N7O3/c23-12-17-11-18(29(31)32)5-6-19(17)25-22(30)16-4-2-10-28(14-16)21-8-7-20(26-27-21)15-3-1-9-24-13-15/h1,3,5-9,11,13,16H,2,4,10,14H2,(H,25,30)
InChIKeyXBXYLOZDNOGMPY-UHFFFAOYSA-N
XLogP3.17
TPSA137.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(2-cyano-4-nitrophenyl)-1-[6-(2-phenylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 121104094
N-(2,4-difluorophenyl)-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 121070992
N-(4-acetamidophenyl)-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 121071100
(3R)-N-(4-nitrophenyl)-1-(6-phenylpyridazin-3-yl)piperidine-3-carboxamide
CID 30866078
N-(2-cyanophenyl)-1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 121071274
1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-(2-methoxy-4-nitrophenyl)piperidine-3-carboxamide
CID 121071300
N-[2-chloro-5-(trifluoromethyl)phenyl]-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 121071029
N-cyclohexyl-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 121070976
N-(1,3-benzothiazol-2-yl)-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 121071009
N-[2-methoxy-5-(trifluoromethyl)phenyl]-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 121071096
N-(pyridin-3-ylmethyl)-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 121070949
N-(2-methyl-4-nitrophenyl)-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 90514403

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-4-nitrophenyl)-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-3-carboxamide?
The IUPAC name of N-(2-cyano-4-nitrophenyl)-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-3-carboxamide (CID 121071084) is N-(2-cyano-4-nitrophenyl)-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-3-carboxamide.
What is the SMILES notation for N-(2-cyano-4-nitrophenyl)-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-3-carboxamide?
The canonical SMILES for N-(2-cyano-4-nitrophenyl)-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-3-carboxamide is N#Cc1cc([N+](=O)[O-])ccc1NC(=O)C1CCCN(c2ccc(-c3cccnc3)nn2)C1.
What is the InChIKey of N-(2-cyano-4-nitrophenyl)-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-3-carboxamide?
The InChIKey is XBXYLOZDNOGMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O3/c23-12-17-11-18(29(31)32)5-6-19(17)25-22(30)16-4-2-10-28(14-16)21-8-7-20(26-27-21)15-3-1-9-24-13-15/h1,3,5-9,11,13,16H,2,4,10,14H2,(H,25,30).
What are the key properties of N-(2-cyano-4-nitrophenyl)-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-3-carboxamide?
N-(2-cyano-4-nitrophenyl)-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-3-carboxamide has a molecular weight of 429.44 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-4-nitrophenyl)-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-3-carboxamide is sourced from PubChem (CID 121071084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).