2-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-3-methylazetidin-3-yl]oxyacetic acid

C12H18N4O5 — CID 102657963

IUPAC2-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-3-methylazetidin-3-yl]oxyacetic acid
SMILESCCc1nn(C)c(N2CC(C)(OCC(=O)O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O5/c1-4-8-10(16(19)20)11(14(3)13-8)15-6-12(2,7-15)21-5-9(17)18/h4-7H2,1-3H3,(H,17,18)
InChIKeyXJBBBCSAMMBHEF-UHFFFAOYSA-N
MW298.30 g/mol
LogP0.57
Rot. Bonds6

About 2-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-3-methylazetidin-3-yl]oxyacetic acid

2-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-3-methylazetidin-3-yl]oxyacetic acid (PubChem CID 102657963) has the molecular formula C12H18N4O5 and a molecular weight of 298.30 g/mol. Its IUPAC name is 2-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-3-methylazetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-3-methylazetidin-3-yl]oxyacetic acid
PubChem CID102657963
Molecular FormulaC12H18N4O5
Molecular Weight298.30 g/mol
Exact Mass298.13
IUPAC Name2-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-3-methylazetidin-3-yl]oxyacetic acid
SMILESCCc1nn(C)c(N2CC(C)(OCC(=O)O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O5/c1-4-8-10(16(19)20)11(14(3)13-8)15-6-12(2,7-15)21-5-9(17)18/h4-7H2,1-3H3,(H,17,18)
InChIKeyXJBBBCSAMMBHEF-UHFFFAOYSA-N
XLogP0.57
TPSA110.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-3-methylazetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-3-methylazetidin-3-yl]oxyacetic acid (CID 102657963) is 2-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-3-methylazetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-3-methylazetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-3-methylazetidin-3-yl]oxyacetic acid is CCc1nn(C)c(N2CC(C)(OCC(=O)O)C2)c1[N+](=O)[O-].
What is the InChIKey of 2-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-3-methylazetidin-3-yl]oxyacetic acid?
The InChIKey is XJBBBCSAMMBHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O5/c1-4-8-10(16(19)20)11(14(3)13-8)15-6-12(2,7-15)21-5-9(17)18/h4-7H2,1-3H3,(H,17,18).
What are the key properties of 2-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-3-methylazetidin-3-yl]oxyacetic acid?
2-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-3-methylazetidin-3-yl]oxyacetic acid has a molecular weight of 298.30 g/mol, XLogP of 0.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-3-methylazetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102657963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).