1-[4-(3-nitropyrazol-1-yl)piperidin-1-yl]ethanone

C10H14N4O3 — CID 137499496

IUPAC1-[4-(3-nitropyrazol-1-yl)piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2ccc([N+](=O)[O-])n2)CC1
InChIInChI=1S/C10H14N4O3/c1-8(15)12-5-2-9(3-6-12)13-7-4-10(11-13)14(16)17/h4,7,9H,2-3,5-6H2,1H3
InChIKeyXLYSVRUKVGSCOP-UHFFFAOYSA-N
MW238.25 g/mol
LogP0.97
Rot. Bonds2

About 1-[4-(3-nitropyrazol-1-yl)piperidin-1-yl]ethanone

1-[4-(3-nitropyrazol-1-yl)piperidin-1-yl]ethanone (PubChem CID 137499496) has the molecular formula C10H14N4O3 and a molecular weight of 238.25 g/mol. Its IUPAC name is 1-[4-(3-nitropyrazol-1-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3-nitropyrazol-1-yl)piperidin-1-yl]ethanone
PubChem CID137499496
Molecular FormulaC10H14N4O3
Molecular Weight238.25 g/mol
Exact Mass238.11
IUPAC Name1-[4-(3-nitropyrazol-1-yl)piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2ccc([N+](=O)[O-])n2)CC1
InChIInChI=1S/C10H14N4O3/c1-8(15)12-5-2-9(3-6-12)13-7-4-10(11-13)14(16)17/h4,7,9H,2-3,5-6H2,1H3
InChIKeyXLYSVRUKVGSCOP-UHFFFAOYSA-N
XLogP0.97
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 50.97
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 1-[4-(3-nitropyrazol-1-yl)piperidin-1-yl]ethanone 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 1-[4-(3-nitropyrazol-1-yl)piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-(3-nitropyrazol-1-yl)piperidin-1-yl]ethanone (CID 137499496) is 1-[4-(3-nitropyrazol-1-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(3-nitropyrazol-1-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-(3-nitropyrazol-1-yl)piperidin-1-yl]ethanone is CC(=O)N1CCC(n2ccc([N+](=O)[O-])n2)CC1.
What is the InChIKey of 1-[4-(3-nitropyrazol-1-yl)piperidin-1-yl]ethanone?
The InChIKey is XLYSVRUKVGSCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O3/c1-8(15)12-5-2-9(3-6-12)13-7-4-10(11-13)14(16)17/h4,7,9H,2-3,5-6H2,1H3.
What are the key properties of 1-[4-(3-nitropyrazol-1-yl)piperidin-1-yl]ethanone?
1-[4-(3-nitropyrazol-1-yl)piperidin-1-yl]ethanone has a molecular weight of 238.25 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-nitropyrazol-1-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 137499496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).