(2,6-dimethylpiperidin-1-yl)-(1-ethyl-4-nitropyrazol-3-yl)methanone

C13H20N4O3 — CID 4770786

IUPAC(2,6-dimethylpiperidin-1-yl)-(1-ethyl-4-nitropyrazol-3-yl)methanone
SMILESCCn1cc([N+](=O)[O-])c(C(=O)N2C(C)CCCC2C)n1
InChIInChI=1S/C13H20N4O3/c1-4-15-8-11(17(19)20)12(14-15)13(18)16-9(2)6-5-7-10(16)3/h8-10H,4-7H2,1-3H3
InChIKeyRUNRROGGRBXQKL-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.21
Rot. Bonds3

About (2,6-dimethylpiperidin-1-yl)-(1-ethyl-4-nitropyrazol-3-yl)methanone

(2,6-dimethylpiperidin-1-yl)-(1-ethyl-4-nitropyrazol-3-yl)methanone (PubChem CID 4770786) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is (2,6-dimethylpiperidin-1-yl)-(1-ethyl-4-nitropyrazol-3-yl)methanone.

Molecular Properties

Compound Name(2,6-dimethylpiperidin-1-yl)-(1-ethyl-4-nitropyrazol-3-yl)methanone
PubChem CID4770786
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name(2,6-dimethylpiperidin-1-yl)-(1-ethyl-4-nitropyrazol-3-yl)methanone
SMILESCCn1cc([N+](=O)[O-])c(C(=O)N2C(C)CCCC2C)n1
InChIInChI=1S/C13H20N4O3/c1-4-15-8-11(17(19)20)12(14-15)13(18)16-9(2)6-5-7-10(16)3/h8-10H,4-7H2,1-3H3
InChIKeyRUNRROGGRBXQKL-UHFFFAOYSA-N
XLogP2.21
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.21
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'}

Analyze (2,6-dimethylpiperidin-1-yl)-(1-ethyl-4-nitropyrazol-3-yl)methanone 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 (2,6-dimethylpiperidin-1-yl)-(1-ethyl-4-nitropyrazol-3-yl)methanone?
The IUPAC name of (2,6-dimethylpiperidin-1-yl)-(1-ethyl-4-nitropyrazol-3-yl)methanone (CID 4770786) is (2,6-dimethylpiperidin-1-yl)-(1-ethyl-4-nitropyrazol-3-yl)methanone.
What is the SMILES notation for (2,6-dimethylpiperidin-1-yl)-(1-ethyl-4-nitropyrazol-3-yl)methanone?
The canonical SMILES for (2,6-dimethylpiperidin-1-yl)-(1-ethyl-4-nitropyrazol-3-yl)methanone is CCn1cc([N+](=O)[O-])c(C(=O)N2C(C)CCCC2C)n1.
What is the InChIKey of (2,6-dimethylpiperidin-1-yl)-(1-ethyl-4-nitropyrazol-3-yl)methanone?
The InChIKey is RUNRROGGRBXQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-4-15-8-11(17(19)20)12(14-15)13(18)16-9(2)6-5-7-10(16)3/h8-10H,4-7H2,1-3H3.
What are the key properties of (2,6-dimethylpiperidin-1-yl)-(1-ethyl-4-nitropyrazol-3-yl)methanone?
(2,6-dimethylpiperidin-1-yl)-(1-ethyl-4-nitropyrazol-3-yl)methanone has a molecular weight of 280.33 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylpiperidin-1-yl)-(1-ethyl-4-nitropyrazol-3-yl)methanone is sourced from PubChem (CID 4770786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).