(2R,6R)-1-benzyl-2,6-dimethyl-4-(4-nitropyrazol-1-yl)piperidine

C17H22N4O2 — CID 165161671

IUPAC(2R,6R)-1-benzyl-2,6-dimethyl-4-(4-nitropyrazol-1-yl)piperidine
SMILESC[C@@H]1CC(n2cc([N+](=O)[O-])cn2)C[C@@H](C)N1Cc1ccccc1
InChIInChI=1S/C17H22N4O2/c1-13-8-16(20-12-17(10-18-20)21(22)23)9-14(2)19(13)11-15-6-4-3-5-7-15/h3-7,10,12-14,16H,8-9,11H2,1-2H3/t13-,14-/m1/s1
InChIKeySEBFISKELJLIIS-ZIAGYGMSSA-N
MW314.39 g/mol
LogP3.41
Rot. Bonds4

About (2R,6R)-1-benzyl-2,6-dimethyl-4-(4-nitropyrazol-1-yl)piperidine

(2R,6R)-1-benzyl-2,6-dimethyl-4-(4-nitropyrazol-1-yl)piperidine (PubChem CID 165161671) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is (2R,6R)-1-benzyl-2,6-dimethyl-4-(4-nitropyrazol-1-yl)piperidine.

Molecular Properties

Compound Name(2R,6R)-1-benzyl-2,6-dimethyl-4-(4-nitropyrazol-1-yl)piperidine
PubChem CID165161671
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name(2R,6R)-1-benzyl-2,6-dimethyl-4-(4-nitropyrazol-1-yl)piperidine
SMILESC[C@@H]1CC(n2cc([N+](=O)[O-])cn2)C[C@@H](C)N1Cc1ccccc1
InChIInChI=1S/C17H22N4O2/c1-13-8-16(20-12-17(10-18-20)21(22)23)9-14(2)19(13)11-15-6-4-3-5-7-15/h3-7,10,12-14,16H,8-9,11H2,1-2H3/t13-,14-/m1/s1
InChIKeySEBFISKELJLIIS-ZIAGYGMSSA-N
XLogP3.41
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.41
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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Frequently Asked Questions

What is the IUPAC name of (2R,6R)-1-benzyl-2,6-dimethyl-4-(4-nitropyrazol-1-yl)piperidine?
The IUPAC name of (2R,6R)-1-benzyl-2,6-dimethyl-4-(4-nitropyrazol-1-yl)piperidine (CID 165161671) is (2R,6R)-1-benzyl-2,6-dimethyl-4-(4-nitropyrazol-1-yl)piperidine.
What is the SMILES notation for (2R,6R)-1-benzyl-2,6-dimethyl-4-(4-nitropyrazol-1-yl)piperidine?
The canonical SMILES for (2R,6R)-1-benzyl-2,6-dimethyl-4-(4-nitropyrazol-1-yl)piperidine is C[C@@H]1CC(n2cc([N+](=O)[O-])cn2)C[C@@H](C)N1Cc1ccccc1.
What is the InChIKey of (2R,6R)-1-benzyl-2,6-dimethyl-4-(4-nitropyrazol-1-yl)piperidine?
The InChIKey is SEBFISKELJLIIS-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-13-8-16(20-12-17(10-18-20)21(22)23)9-14(2)19(13)11-15-6-4-3-5-7-15/h3-7,10,12-14,16H,8-9,11H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of (2R,6R)-1-benzyl-2,6-dimethyl-4-(4-nitropyrazol-1-yl)piperidine?
(2R,6R)-1-benzyl-2,6-dimethyl-4-(4-nitropyrazol-1-yl)piperidine has a molecular weight of 314.39 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-1-benzyl-2,6-dimethyl-4-(4-nitropyrazol-1-yl)piperidine is sourced from PubChem (CID 165161671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).