1-[3-(1-methyl-4-nitropyrazol-3-yl)oxyazetidin-1-yl]ethanone

C9H12N4O4 — CID 166513154

IUPAC1-[3-(1-methyl-4-nitropyrazol-3-yl)oxyazetidin-1-yl]ethanone
SMILESCC(=O)N1CC(Oc2nn(C)cc2[N+](=O)[O-])C1
InChIInChI=1S/C9H12N4O4/c1-6(14)12-3-7(4-12)17-9-8(13(15)16)5-11(2)10-9/h5,7H,3-4H2,1-2H3
InChIKeyGBYMGGILTGBVRC-UHFFFAOYSA-N
MW240.22 g/mol
LogP-0.06
Rot. Bonds3

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

1-[3-(1-methyl-4-nitropyrazol-3-yl)oxyazetidin-1-yl]ethanone (PubChem CID 166513154) has the molecular formula C9H12N4O4 and a molecular weight of 240.22 g/mol. Its IUPAC name is 1-[3-(1-methyl-4-nitropyrazol-3-yl)oxyazetidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-(1-methyl-4-nitropyrazol-3-yl)oxyazetidin-1-yl]ethanone
PubChem CID166513154
Molecular FormulaC9H12N4O4
Molecular Weight240.22 g/mol
Exact Mass240.09
IUPAC Name1-[3-(1-methyl-4-nitropyrazol-3-yl)oxyazetidin-1-yl]ethanone
SMILESCC(=O)N1CC(Oc2nn(C)cc2[N+](=O)[O-])C1
InChIInChI=1S/C9H12N4O4/c1-6(14)12-3-7(4-12)17-9-8(13(15)16)5-11(2)10-9/h5,7H,3-4H2,1-2H3
InChIKeyGBYMGGILTGBVRC-UHFFFAOYSA-N
XLogP-0.06
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-methyl-4-nitropyrazol-3-yl)oxyazetidin-1-yl]ethanone?
The IUPAC name of 1-[3-(1-methyl-4-nitropyrazol-3-yl)oxyazetidin-1-yl]ethanone (CID 166513154) is 1-[3-(1-methyl-4-nitropyrazol-3-yl)oxyazetidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-(1-methyl-4-nitropyrazol-3-yl)oxyazetidin-1-yl]ethanone?
The canonical SMILES for 1-[3-(1-methyl-4-nitropyrazol-3-yl)oxyazetidin-1-yl]ethanone is CC(=O)N1CC(Oc2nn(C)cc2[N+](=O)[O-])C1.
What is the InChIKey of 1-[3-(1-methyl-4-nitropyrazol-3-yl)oxyazetidin-1-yl]ethanone?
The InChIKey is GBYMGGILTGBVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O4/c1-6(14)12-3-7(4-12)17-9-8(13(15)16)5-11(2)10-9/h5,7H,3-4H2,1-2H3.
What are the key properties of 1-[3-(1-methyl-4-nitropyrazol-3-yl)oxyazetidin-1-yl]ethanone?
1-[3-(1-methyl-4-nitropyrazol-3-yl)oxyazetidin-1-yl]ethanone has a molecular weight of 240.22 g/mol, XLogP of -0.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-methyl-4-nitropyrazol-3-yl)oxyazetidin-1-yl]ethanone is sourced from PubChem (CID 166513154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).