5-[[5-azido-6-(trideuteriomethoxy)oxepan-2-yl]methyl]-4-nitro-1H-pyrazole

C11H16N6O4 — CID 118270907

IUPAC5-[[5-azido-6-(trideuteriomethoxy)oxepan-2-yl]methyl]-4-nitro-1H-pyrazole
SMILES[2H]C([2H])([2H])OC1COC(Cc2[nH]ncc2[N+](=O)[O-])CCC1N=[N+]=[N-]
InChIInChI=1S/C11H16N6O4/c1-20-11-6-21-7(2-3-8(11)15-16-12)4-9-10(17(18)19)5-13-14-9/h5,7-8,11H,2-4,6H2,1H3,(H,13,14)/i1D3
InChIKeyFSHAVVYCGHESLO-FIBGUPNXSA-N
MW299.31 g/mol
LogP1.73
Rot. Bonds6

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

5-[[5-azido-6-(trideuteriomethoxy)oxepan-2-yl]methyl]-4-nitro-1H-pyrazole (PubChem CID 118270907) 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]methyl]-4-nitro-1H-pyrazole.

Molecular Properties

Compound Name5-[[5-azido-6-(trideuteriomethoxy)oxepan-2-yl]methyl]-4-nitro-1H-pyrazole
PubChem CID118270907
Molecular FormulaC11H16N6O4
Molecular Weight299.31 g/mol
Exact Mass299.14
IUPAC Name5-[[5-azido-6-(trideuteriomethoxy)oxepan-2-yl]methyl]-4-nitro-1H-pyrazole
SMILES[2H]C([2H])([2H])OC1COC(Cc2[nH]ncc2[N+](=O)[O-])CCC1N=[N+]=[N-]
InChIInChI=1S/C11H16N6O4/c1-20-11-6-21-7(2-3-8(11)15-16-12)4-9-10(17(18)19)5-13-14-9/h5,7-8,11H,2-4,6H2,1H3,(H,13,14)/i1D3
InChIKeyFSHAVVYCGHESLO-FIBGUPNXSA-N
XLogP1.73
TPSA139.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]methyl]-4-nitro-1H-pyrazole?
The IUPAC name of 5-[[5-azido-6-(trideuteriomethoxy)oxepan-2-yl]methyl]-4-nitro-1H-pyrazole (CID 118270907) is 5-[[5-azido-6-(trideuteriomethoxy)oxepan-2-yl]methyl]-4-nitro-1H-pyrazole.
What is the SMILES notation for 5-[[5-azido-6-(trideuteriomethoxy)oxepan-2-yl]methyl]-4-nitro-1H-pyrazole?
The canonical SMILES for 5-[[5-azido-6-(trideuteriomethoxy)oxepan-2-yl]methyl]-4-nitro-1H-pyrazole is [2H]C([2H])([2H])OC1COC(Cc2[nH]ncc2[N+](=O)[O-])CCC1N=[N+]=[N-].
What is the InChIKey of 5-[[5-azido-6-(trideuteriomethoxy)oxepan-2-yl]methyl]-4-nitro-1H-pyrazole?
The InChIKey is FSHAVVYCGHESLO-FIBGUPNXSA-N. The full InChI is InChI=1S/C11H16N6O4/c1-20-11-6-21-7(2-3-8(11)15-16-12)4-9-10(17(18)19)5-13-14-9/h5,7-8,11H,2-4,6H2,1H3,(H,13,14)/i1D3.
What are the key properties of 5-[[5-azido-6-(trideuteriomethoxy)oxepan-2-yl]methyl]-4-nitro-1H-pyrazole?
5-[[5-azido-6-(trideuteriomethoxy)oxepan-2-yl]methyl]-4-nitro-1H-pyrazole has a molecular weight of 299.31 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-azido-6-(trideuteriomethoxy)oxepan-2-yl]methyl]-4-nitro-1H-pyrazole is sourced from PubChem (CID 118270907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).