N-(2-methyl-4-nitrophenyl)-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide

C20H21N7O3 — CID 90514403

IUPACN-(2-methyl-4-nitrophenyl)-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)C1CCCN(c2ccc(-n3cccn3)nn2)C1
InChIInChI=1S/C20H21N7O3/c1-14-12-16(27(29)30)5-6-17(14)22-20(28)15-4-2-10-25(13-15)18-7-8-19(24-23-18)26-11-3-9-21-26/h3,5-9,11-12,15H,2,4,10,13H2,1H3,(H,22,28)
InChIKeyAWWDRYRJYPKLLW-UHFFFAOYSA-N
MW407.43 g/mol
LogP2.73
Rot. Bonds5

About N-(2-methyl-4-nitrophenyl)-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide

N-(2-methyl-4-nitrophenyl)-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide (PubChem CID 90514403) has the molecular formula C20H21N7O3 and a molecular weight of 407.43 g/mol. Its IUPAC name is N-(2-methyl-4-nitrophenyl)-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-methyl-4-nitrophenyl)-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
PubChem CID90514403
Molecular FormulaC20H21N7O3
Molecular Weight407.43 g/mol
Exact Mass407.17
IUPAC NameN-(2-methyl-4-nitrophenyl)-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)C1CCCN(c2ccc(-n3cccn3)nn2)C1
InChIInChI=1S/C20H21N7O3/c1-14-12-16(27(29)30)5-6-17(14)22-20(28)15-4-2-10-25(13-15)18-7-8-19(24-23-18)26-11-3-9-21-26/h3,5-9,11-12,15H,2,4,10,13H2,1H3,(H,22,28)
InChIKeyAWWDRYRJYPKLLW-UHFFFAOYSA-N
XLogP2.73
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.73
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-methyl-5-nitrophenyl)-1-(6-methylpyridazin-3-yl)piperidine-3-carboxamide
CID 121118614
N-(2-methylsulfanylphenyl)-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 90514489
N-(3-methyl-2-pyridinyl)-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 90514416
N-(2-methoxy-5-nitrophenyl)-1-(6-methylpyridazin-3-yl)piperidine-3-carboxamide
CID 121118520
N-(3-acetylphenyl)-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 90514404
(3R)-N-cyclopropyl-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 52907655
N-(3,4-dimethoxyphenyl)-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 90514398
(3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 52907639
N-(2-cyano-4-nitrophenyl)-1-[6-(2-phenylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 121104094
(3R)-N-(1H-benzimidazol-2-yl)-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 52907658
N-(2,1,3-benzothiadiazol-4-yl)-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 52992999
1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-(2-methoxy-4-nitrophenyl)piperidine-3-carboxamide
CID 121071300

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-4-nitrophenyl)-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide?
The IUPAC name of N-(2-methyl-4-nitrophenyl)-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide (CID 90514403) is N-(2-methyl-4-nitrophenyl)-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide.
What is the SMILES notation for N-(2-methyl-4-nitrophenyl)-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide?
The canonical SMILES for N-(2-methyl-4-nitrophenyl)-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)C1CCCN(c2ccc(-n3cccn3)nn2)C1.
What is the InChIKey of N-(2-methyl-4-nitrophenyl)-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide?
The InChIKey is AWWDRYRJYPKLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O3/c1-14-12-16(27(29)30)5-6-17(14)22-20(28)15-4-2-10-25(13-15)18-7-8-19(24-23-18)26-11-3-9-21-26/h3,5-9,11-12,15H,2,4,10,13H2,1H3,(H,22,28).
What are the key properties of N-(2-methyl-4-nitrophenyl)-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide?
N-(2-methyl-4-nitrophenyl)-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide has a molecular weight of 407.43 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-4-nitrophenyl)-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide is sourced from PubChem (CID 90514403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).