3-(4-methylpiperidin-1-yl)-6-(4-nitrophenyl)pyridazine

C16H18N4O2 — CID 155759066

IUPAC3-(4-methylpiperidin-1-yl)-6-(4-nitrophenyl)pyridazine
SMILESCC1CCN(c2ccc(-c3ccc([N+](=O)[O-])cc3)nn2)CC1
InChIInChI=1S/C16H18N4O2/c1-12-8-10-19(11-9-12)16-7-6-15(17-18-16)13-2-4-14(5-3-13)20(21)22/h2-7,12H,8-11H2,1H3
InChIKeyNOQXXDCURNFIII-UHFFFAOYSA-N
MW298.35 g/mol
LogP3.29
Rot. Bonds3

About 3-(4-methylpiperidin-1-yl)-6-(4-nitrophenyl)pyridazine

3-(4-methylpiperidin-1-yl)-6-(4-nitrophenyl)pyridazine (PubChem CID 155759066) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 3-(4-methylpiperidin-1-yl)-6-(4-nitrophenyl)pyridazine.

Molecular Properties

Compound Name3-(4-methylpiperidin-1-yl)-6-(4-nitrophenyl)pyridazine
PubChem CID155759066
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name3-(4-methylpiperidin-1-yl)-6-(4-nitrophenyl)pyridazine
SMILESCC1CCN(c2ccc(-c3ccc([N+](=O)[O-])cc3)nn2)CC1
InChIInChI=1S/C16H18N4O2/c1-12-8-10-19(11-9-12)16-7-6-15(17-18-16)13-2-4-14(5-3-13)20(21)22/h2-7,12H,8-11H2,1H3
InChIKeyNOQXXDCURNFIII-UHFFFAOYSA-N
XLogP3.29
TPSA72.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-(4-nitrophenyl)-6-piperazin-1-ylpyridazine
CID 75359389
[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 121053475
(4-methylpiperidin-1-yl)-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]methanone
CID 53035074
4-tert-butyl-N-[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]benzenesulfonamide
CID 121031479
4-methoxy-N-[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]benzenesulfonamide
CID 26843069
3-(3-nitrophenyl)-6-pyrrolidin-1-ylpyridazine
CID 52903888
3-(4-cyclopropylpiperazin-1-yl)-6-(3-nitrophenyl)pyridazine
CID 58006601
N,2-dimethyl-5-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]benzenesulfonamide
CID 27262297
(3R)-N-(4-nitrophenyl)-1-(6-phenylpyridazin-3-yl)piperidine-3-carboxamide
CID 30866078
N-[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 41089285
N-[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 29043611
1-(6-methylpyridazin-3-yl)-4-(4-nitrophenyl)-1,4-diazepane
CID 133454249

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperidin-1-yl)-6-(4-nitrophenyl)pyridazine?
The IUPAC name of 3-(4-methylpiperidin-1-yl)-6-(4-nitrophenyl)pyridazine (CID 155759066) is 3-(4-methylpiperidin-1-yl)-6-(4-nitrophenyl)pyridazine.
What is the SMILES notation for 3-(4-methylpiperidin-1-yl)-6-(4-nitrophenyl)pyridazine?
The canonical SMILES for 3-(4-methylpiperidin-1-yl)-6-(4-nitrophenyl)pyridazine is CC1CCN(c2ccc(-c3ccc([N+](=O)[O-])cc3)nn2)CC1.
What is the InChIKey of 3-(4-methylpiperidin-1-yl)-6-(4-nitrophenyl)pyridazine?
The InChIKey is NOQXXDCURNFIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-12-8-10-19(11-9-12)16-7-6-15(17-18-16)13-2-4-14(5-3-13)20(21)22/h2-7,12H,8-11H2,1H3.
What are the key properties of 3-(4-methylpiperidin-1-yl)-6-(4-nitrophenyl)pyridazine?
3-(4-methylpiperidin-1-yl)-6-(4-nitrophenyl)pyridazine has a molecular weight of 298.35 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperidin-1-yl)-6-(4-nitrophenyl)pyridazine is sourced from PubChem (CID 155759066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).