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

C17H22N4O2 — CID 175143177

IUPAC4-benzyl-2,6-dimethyl-4-(4-nitropyrazol-1-yl)piperidine
SMILESCC1CC(Cc2ccccc2)(n2cc([N+](=O)[O-])cn2)CC(C)N1
InChIInChI=1S/C17H22N4O2/c1-13-8-17(9-14(2)19-13,10-15-6-4-3-5-7-15)20-12-16(11-18-20)21(22)23/h3-7,11-14,19H,8-10H2,1-2H3
InChIKeyVSVUKTFUIOYJKN-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.89
Rot. Bonds4

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

4-benzyl-2,6-dimethyl-4-(4-nitropyrazol-1-yl)piperidine (PubChem CID 175143177) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 4-benzyl-2,6-dimethyl-4-(4-nitropyrazol-1-yl)piperidine.

Molecular Properties

Compound Name4-benzyl-2,6-dimethyl-4-(4-nitropyrazol-1-yl)piperidine
PubChem CID175143177
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name4-benzyl-2,6-dimethyl-4-(4-nitropyrazol-1-yl)piperidine
SMILESCC1CC(Cc2ccccc2)(n2cc([N+](=O)[O-])cn2)CC(C)N1
InChIInChI=1S/C17H22N4O2/c1-13-8-17(9-14(2)19-13,10-15-6-4-3-5-7-15)20-12-16(11-18-20)21(22)23/h3-7,11-14,19H,8-10H2,1-2H3
InChIKeyVSVUKTFUIOYJKN-UHFFFAOYSA-N
XLogP2.89
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.89
H-Bond Donors ≤ 51
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 4-benzyl-2,6-dimethyl-4-(4-nitropyrazol-1-yl)piperidine?
The IUPAC name of 4-benzyl-2,6-dimethyl-4-(4-nitropyrazol-1-yl)piperidine (CID 175143177) is 4-benzyl-2,6-dimethyl-4-(4-nitropyrazol-1-yl)piperidine.
What is the SMILES notation for 4-benzyl-2,6-dimethyl-4-(4-nitropyrazol-1-yl)piperidine?
The canonical SMILES for 4-benzyl-2,6-dimethyl-4-(4-nitropyrazol-1-yl)piperidine is CC1CC(Cc2ccccc2)(n2cc([N+](=O)[O-])cn2)CC(C)N1.
What is the InChIKey of 4-benzyl-2,6-dimethyl-4-(4-nitropyrazol-1-yl)piperidine?
The InChIKey is VSVUKTFUIOYJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-13-8-17(9-14(2)19-13,10-15-6-4-3-5-7-15)20-12-16(11-18-20)21(22)23/h3-7,11-14,19H,8-10H2,1-2H3.
What are the key properties of 4-benzyl-2,6-dimethyl-4-(4-nitropyrazol-1-yl)piperidine?
4-benzyl-2,6-dimethyl-4-(4-nitropyrazol-1-yl)piperidine has a molecular weight of 314.39 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2,6-dimethyl-4-(4-nitropyrazol-1-yl)piperidine is sourced from PubChem (CID 175143177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).