(3R)-N-(4-nitrophenyl)-1-(6-phenylpyridazin-3-yl)piperidine-3-carboxamide

C22H21N5O3 — CID 30866078

IUPAC(3R)-N-(4-nitrophenyl)-1-(6-phenylpyridazin-3-yl)piperidine-3-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H]1CCCN(c2ccc(-c3ccccc3)nn2)C1
InChIInChI=1S/C22H21N5O3/c28-22(23-18-8-10-19(11-9-18)27(29)30)17-7-4-14-26(15-17)21-13-12-20(24-25-21)16-5-2-1-3-6-16/h1-3,5-6,8-13,17H,4,7,14-15H2,(H,23,28)/t17-/m1/s1
InChIKeyJAOXXSMMGSHEGB-QGZVFWFLSA-N
MW403.44 g/mol
LogP3.91
Rot. Bonds5

About (3R)-N-(4-nitrophenyl)-1-(6-phenylpyridazin-3-yl)piperidine-3-carboxamide

(3R)-N-(4-nitrophenyl)-1-(6-phenylpyridazin-3-yl)piperidine-3-carboxamide (PubChem CID 30866078) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is (3R)-N-(4-nitrophenyl)-1-(6-phenylpyridazin-3-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(4-nitrophenyl)-1-(6-phenylpyridazin-3-yl)piperidine-3-carboxamide
PubChem CID30866078
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name(3R)-N-(4-nitrophenyl)-1-(6-phenylpyridazin-3-yl)piperidine-3-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H]1CCCN(c2ccc(-c3ccccc3)nn2)C1
InChIInChI=1S/C22H21N5O3/c28-22(23-18-8-10-19(11-9-18)27(29)30)17-7-4-14-26(15-17)21-13-12-20(24-25-21)16-5-2-1-3-6-16/h1-3,5-6,8-13,17H,4,7,14-15H2,(H,23,28)/t17-/m1/s1
InChIKeyJAOXXSMMGSHEGB-QGZVFWFLSA-N
XLogP3.91
TPSA101.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(3S)-N-(4-chlorophenyl)-1-(6-phenylpyridazin-3-yl)piperidine-3-carboxamide
CID 30351128
(3S)-1-(6-phenylpyridazin-3-yl)-N-(4-propan-2-ylphenyl)piperidine-3-carboxamide
CID 30351004
N-(4-nitrophenyl)-1-[6-(2-phenylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 121103992
1-[6-(4-methylphenyl)pyridazin-3-yl]-N-phenylpiperidine-3-carboxamide
CID 53025060
N-(4-anilinophenyl)-1-[6-(4-chlorophenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 121071550
(3S)-N-(3-acetamidophenyl)-1-(6-phenylpyridazin-3-yl)piperidine-3-carboxamide
CID 30866093
N-pyridin-4-yl-1-(6-pyridin-4-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 121070781
(3S)-N-(3-chloro-4-fluorophenyl)-1-(6-phenylpyridazin-3-yl)piperidine-3-carboxamide
CID 30351026
(3S)-N-(3-acetylphenyl)-1-(6-phenylpyridazin-3-yl)piperidine-3-carboxamide
CID 30866083
N-(4-acetamidophenyl)-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 121071100
N-[4-(2-acetamidoethoxy)phenyl]-1-(6-phenylpyridazin-3-yl)piperidine-3-carboxamide
CID 121071260
(3S)-N-(4-bromophenyl)-1-(5-nitro-2-pyridinyl)piperidine-3-carboxamide
CID 29105857

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(4-nitrophenyl)-1-(6-phenylpyridazin-3-yl)piperidine-3-carboxamide?
The IUPAC name of (3R)-N-(4-nitrophenyl)-1-(6-phenylpyridazin-3-yl)piperidine-3-carboxamide (CID 30866078) is (3R)-N-(4-nitrophenyl)-1-(6-phenylpyridazin-3-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(4-nitrophenyl)-1-(6-phenylpyridazin-3-yl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-(4-nitrophenyl)-1-(6-phenylpyridazin-3-yl)piperidine-3-carboxamide is O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H]1CCCN(c2ccc(-c3ccccc3)nn2)C1.
What is the InChIKey of (3R)-N-(4-nitrophenyl)-1-(6-phenylpyridazin-3-yl)piperidine-3-carboxamide?
The InChIKey is JAOXXSMMGSHEGB-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H21N5O3/c28-22(23-18-8-10-19(11-9-18)27(29)30)17-7-4-14-26(15-17)21-13-12-20(24-25-21)16-5-2-1-3-6-16/h1-3,5-6,8-13,17H,4,7,14-15H2,(H,23,28)/t17-/m1/s1.
What are the key properties of (3R)-N-(4-nitrophenyl)-1-(6-phenylpyridazin-3-yl)piperidine-3-carboxamide?
(3R)-N-(4-nitrophenyl)-1-(6-phenylpyridazin-3-yl)piperidine-3-carboxamide has a molecular weight of 403.44 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(4-nitrophenyl)-1-(6-phenylpyridazin-3-yl)piperidine-3-carboxamide is sourced from PubChem (CID 30866078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).