1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-(2-nitrophenyl)piperidine-3-carboxamide

C21H23N7O3 — CID 90514568

IUPAC1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-(2-nitrophenyl)piperidine-3-carboxamide
SMILESCc1cc(C)n(-c2ccc(N3CCCC(C(=O)Nc4ccccc4[N+](=O)[O-])C3)nn2)n1
InChIInChI=1S/C21H23N7O3/c1-14-12-15(2)27(25-14)20-10-9-19(23-24-20)26-11-5-6-16(13-26)21(29)22-17-7-3-4-8-18(17)28(30)31/h3-4,7-10,12,16H,5-6,11,13H2,1-2H3,(H,22,29)
InChIKeyLGJZULOFAMSURB-UHFFFAOYSA-N
MW421.46 g/mol
LogP3.04
Rot. Bonds5

About 1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-(2-nitrophenyl)piperidine-3-carboxamide

1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-(2-nitrophenyl)piperidine-3-carboxamide (PubChem CID 90514568) has the molecular formula C21H23N7O3 and a molecular weight of 421.46 g/mol. Its IUPAC name is 1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-(2-nitrophenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-(2-nitrophenyl)piperidine-3-carboxamide
PubChem CID90514568
Molecular FormulaC21H23N7O3
Molecular Weight421.46 g/mol
Exact Mass421.19
IUPAC Name1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-(2-nitrophenyl)piperidine-3-carboxamide
SMILESCc1cc(C)n(-c2ccc(N3CCCC(C(=O)Nc4ccccc4[N+](=O)[O-])C3)nn2)n1
InChIInChI=1S/C21H23N7O3/c1-14-12-15(2)27(25-14)20-10-9-19(23-24-20)26-11-5-6-16(13-26)21(29)22-17-7-3-4-8-18(17)28(30)31/h3-4,7-10,12,16H,5-6,11,13H2,1-2H3,(H,22,29)
InChIKeyLGJZULOFAMSURB-UHFFFAOYSA-N
XLogP3.04
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 53.04
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

methyl 2-[[(3S)-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate
CID 94920585
1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-(2-ethoxyphenyl)piperidine-3-carboxamide
CID 90514602
1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-pyrimidin-2-ylpiperidine-3-carboxamide
CID 90514681
N-(4-bromo-2-methylphenyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 90514637
N-(4-bromo-2-fluorophenyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 90514643
1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
CID 90514623
1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-[3-(methanesulfonamido)phenyl]piperidine-3-carboxamide
CID 90514705
1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide
CID 90514711
N-(2-methyl-5-nitrophenyl)-1-(6-methylpyridazin-3-yl)piperidine-3-carboxamide
CID 121118614
1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-(2-methylsulfanylphenyl)piperidine-4-carboxamide
CID 90514318
N-(2-methoxy-5-nitrophenyl)-1-(6-methylpyridazin-3-yl)piperidine-3-carboxamide
CID 121118520
(4-benzylpiperidin-1-yl)-[1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidin-3-yl]methanone
CID 90514534

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-(2-nitrophenyl)piperidine-3-carboxamide?
The IUPAC name of 1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-(2-nitrophenyl)piperidine-3-carboxamide (CID 90514568) is 1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-(2-nitrophenyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-(2-nitrophenyl)piperidine-3-carboxamide?
The canonical SMILES for 1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-(2-nitrophenyl)piperidine-3-carboxamide is Cc1cc(C)n(-c2ccc(N3CCCC(C(=O)Nc4ccccc4[N+](=O)[O-])C3)nn2)n1.
What is the InChIKey of 1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-(2-nitrophenyl)piperidine-3-carboxamide?
The InChIKey is LGJZULOFAMSURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O3/c1-14-12-15(2)27(25-14)20-10-9-19(23-24-20)26-11-5-6-16(13-26)21(29)22-17-7-3-4-8-18(17)28(30)31/h3-4,7-10,12,16H,5-6,11,13H2,1-2H3,(H,22,29).
What are the key properties of 1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-(2-nitrophenyl)piperidine-3-carboxamide?
1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-(2-nitrophenyl)piperidine-3-carboxamide has a molecular weight of 421.46 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-(2-nitrophenyl)piperidine-3-carboxamide is sourced from PubChem (CID 90514568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).