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

C25H23N7O3 — CID 121103992

IUPACN-(4-nitrophenyl)-1-[6-(2-phenylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)C1CCCN(c2ccc(-n3ccnc3-c3ccccc3)nn2)C1
InChIInChI=1S/C25H23N7O3/c33-25(27-20-8-10-21(11-9-20)32(34)35)19-7-4-15-30(17-19)22-12-13-23(29-28-22)31-16-14-26-24(31)18-5-2-1-3-6-18/h1-3,5-6,8-14,16,19H,4,7,15,17H2,(H,27,33)
InChIKeyDETPCBVZFSEZKJ-UHFFFAOYSA-N
MW469.51 g/mol
LogP4.09
Rot. Bonds6

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

N-(4-nitrophenyl)-1-[6-(2-phenylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide (PubChem CID 121103992) has the molecular formula C25H23N7O3 and a molecular weight of 469.51 g/mol. Its IUPAC name is N-(4-nitrophenyl)-1-[6-(2-phenylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-nitrophenyl)-1-[6-(2-phenylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
PubChem CID121103992
Molecular FormulaC25H23N7O3
Molecular Weight469.51 g/mol
Exact Mass469.19
IUPAC NameN-(4-nitrophenyl)-1-[6-(2-phenylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)C1CCCN(c2ccc(-n3ccnc3-c3ccccc3)nn2)C1
InChIInChI=1S/C25H23N7O3/c33-25(27-20-8-10-21(11-9-20)32(34)35)19-7-4-15-30(17-19)22-12-13-23(29-28-22)31-16-14-26-24(31)18-5-2-1-3-6-18/h1-3,5-6,8-14,16,19H,4,7,15,17H2,(H,27,33)
InChIKeyDETPCBVZFSEZKJ-UHFFFAOYSA-N
XLogP4.09
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 54.09
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-(3,5-dimethylphenyl)-1-[6-(2-phenylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 121104023
(3R)-N-(4-nitrophenyl)-1-(6-phenylpyridazin-3-yl)piperidine-3-carboxamide
CID 30866078
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-(6-methyl-2-pyridinyl)-1-[6-(2-phenylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 121104008
N-(3-methyl-1,2-thiazol-5-yl)-1-[6-(2-phenylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 121104136
N-(2-phenylethyl)-1-[6-(2-phenylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 121104048
1-[6-(2-phenylimidazol-1-yl)pyridazin-3-yl]-N-[2-(trifluoromethoxy)phenyl]piperidine-3-carboxamide
CID 121104134
1-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]-N-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 121103832
N-[2-(4-methoxyphenyl)ethyl]-1-[6-(2-phenylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 121104051
1-[6-(2-phenylimidazol-1-yl)pyridazin-3-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
CID 121104135

Frequently Asked Questions

What is the IUPAC name of N-(4-nitrophenyl)-1-[6-(2-phenylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide?
The IUPAC name of N-(4-nitrophenyl)-1-[6-(2-phenylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide (CID 121103992) is N-(4-nitrophenyl)-1-[6-(2-phenylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-(4-nitrophenyl)-1-[6-(2-phenylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide?
The canonical SMILES for N-(4-nitrophenyl)-1-[6-(2-phenylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide is O=C(Nc1ccc([N+](=O)[O-])cc1)C1CCCN(c2ccc(-n3ccnc3-c3ccccc3)nn2)C1.
What is the InChIKey of N-(4-nitrophenyl)-1-[6-(2-phenylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide?
The InChIKey is DETPCBVZFSEZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O3/c33-25(27-20-8-10-21(11-9-20)32(34)35)19-7-4-15-30(17-19)22-12-13-23(29-28-22)31-16-14-26-24(31)18-5-2-1-3-6-18/h1-3,5-6,8-14,16,19H,4,7,15,17H2,(H,27,33).
What are the key properties of N-(4-nitrophenyl)-1-[6-(2-phenylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide?
N-(4-nitrophenyl)-1-[6-(2-phenylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide has a molecular weight of 469.51 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitrophenyl)-1-[6-(2-phenylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide is sourced from PubChem (CID 121103992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).