5-[5-azido-6-(trideuteriomethoxy)oxepan-2-yl]-1-methyl-4-nitropyrazole

C11H16N6O4 — CID 90072465

IUPAC5-[5-azido-6-(trideuteriomethoxy)oxepan-2-yl]-1-methyl-4-nitropyrazole
SMILES[2H]C([2H])([2H])OC1COC(c2c([N+](=O)[O-])cnn2C)CCC1N=[N+]=[N-]
InChIInChI=1S/C11H16N6O4/c1-16-11(8(5-13-16)17(18)19)9-4-3-7(14-15-12)10(20-2)6-21-9/h5,7,9-10H,3-4,6H2,1-2H3/i2D3
InChIKeyIFXCLZZXTHGWKT-BMSJAHLVSA-N
MW299.31 g/mol
LogP1.87
Rot. Bonds5

About 5-[5-azido-6-(trideuteriomethoxy)oxepan-2-yl]-1-methyl-4-nitropyrazole

5-[5-azido-6-(trideuteriomethoxy)oxepan-2-yl]-1-methyl-4-nitropyrazole (PubChem CID 90072465) has the molecular formula C11H16N6O4 and a molecular weight of 299.31 g/mol. Its IUPAC name is 5-[5-azido-6-(trideuteriomethoxy)oxepan-2-yl]-1-methyl-4-nitropyrazole.

Molecular Properties

Compound Name5-[5-azido-6-(trideuteriomethoxy)oxepan-2-yl]-1-methyl-4-nitropyrazole
PubChem CID90072465
Molecular FormulaC11H16N6O4
Molecular Weight299.31 g/mol
Exact Mass299.14
IUPAC Name5-[5-azido-6-(trideuteriomethoxy)oxepan-2-yl]-1-methyl-4-nitropyrazole
SMILES[2H]C([2H])([2H])OC1COC(c2c([N+](=O)[O-])cnn2C)CCC1N=[N+]=[N-]
InChIInChI=1S/C11H16N6O4/c1-16-11(8(5-13-16)17(18)19)9-4-3-7(14-15-12)10(20-2)6-21-9/h5,7,9-10H,3-4,6H2,1-2H3/i2D3
InChIKeyIFXCLZZXTHGWKT-BMSJAHLVSA-N
XLogP1.87
TPSA128.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'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 5-[5-azido-6-(trideuteriomethoxy)oxepan-2-yl]-1-methyl-4-nitropyrazole?
The IUPAC name of 5-[5-azido-6-(trideuteriomethoxy)oxepan-2-yl]-1-methyl-4-nitropyrazole (CID 90072465) is 5-[5-azido-6-(trideuteriomethoxy)oxepan-2-yl]-1-methyl-4-nitropyrazole.
What is the SMILES notation for 5-[5-azido-6-(trideuteriomethoxy)oxepan-2-yl]-1-methyl-4-nitropyrazole?
The canonical SMILES for 5-[5-azido-6-(trideuteriomethoxy)oxepan-2-yl]-1-methyl-4-nitropyrazole is [2H]C([2H])([2H])OC1COC(c2c([N+](=O)[O-])cnn2C)CCC1N=[N+]=[N-].
What is the InChIKey of 5-[5-azido-6-(trideuteriomethoxy)oxepan-2-yl]-1-methyl-4-nitropyrazole?
The InChIKey is IFXCLZZXTHGWKT-BMSJAHLVSA-N. The full InChI is InChI=1S/C11H16N6O4/c1-16-11(8(5-13-16)17(18)19)9-4-3-7(14-15-12)10(20-2)6-21-9/h5,7,9-10H,3-4,6H2,1-2H3/i2D3.
What are the key properties of 5-[5-azido-6-(trideuteriomethoxy)oxepan-2-yl]-1-methyl-4-nitropyrazole?
5-[5-azido-6-(trideuteriomethoxy)oxepan-2-yl]-1-methyl-4-nitropyrazole has a molecular weight of 299.31 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-azido-6-(trideuteriomethoxy)oxepan-2-yl]-1-methyl-4-nitropyrazole is sourced from PubChem (CID 90072465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).