3-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)oxy-4-methylpiperidine

C12H20N4O3 — CID 102954468

IUPAC3-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)oxy-4-methylpiperidine
SMILESCCc1nn(C)c(OC2CNCCC2C)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O3/c1-4-9-11(16(17)18)12(15(3)14-9)19-10-7-13-6-5-8(10)2/h8,10,13H,4-7H2,1-3H3
InChIKeyBFVGFSIVDGDMOA-UHFFFAOYSA-N
MW268.32 g/mol
LogP1.27
Rot. Bonds4

About 3-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)oxy-4-methylpiperidine

3-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)oxy-4-methylpiperidine (PubChem CID 102954468) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 3-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)oxy-4-methylpiperidine.

Molecular Properties

Compound Name3-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)oxy-4-methylpiperidine
PubChem CID102954468
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name3-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)oxy-4-methylpiperidine
SMILESCCc1nn(C)c(OC2CNCCC2C)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O3/c1-4-9-11(16(17)18)12(15(3)14-9)19-10-7-13-6-5-8(10)2/h8,10,13H,4-7H2,1-3H3
InChIKeyBFVGFSIVDGDMOA-UHFFFAOYSA-N
XLogP1.27
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.27
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'}

Analyze 3-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)oxy-4-methylpiperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)oxy-4-methylpiperidine?
The IUPAC name of 3-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)oxy-4-methylpiperidine (CID 102954468) is 3-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)oxy-4-methylpiperidine.
What is the SMILES notation for 3-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)oxy-4-methylpiperidine?
The canonical SMILES for 3-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)oxy-4-methylpiperidine is CCc1nn(C)c(OC2CNCCC2C)c1[N+](=O)[O-].
What is the InChIKey of 3-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)oxy-4-methylpiperidine?
The InChIKey is BFVGFSIVDGDMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-4-9-11(16(17)18)12(15(3)14-9)19-10-7-13-6-5-8(10)2/h8,10,13H,4-7H2,1-3H3.
What are the key properties of 3-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)oxy-4-methylpiperidine?
3-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)oxy-4-methylpiperidine has a molecular weight of 268.32 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)oxy-4-methylpiperidine is sourced from PubChem (CID 102954468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).