[7-(1-methyl-4-nitropyrazol-5-yl)-3-(trideuteriomethoxy)oxepan-4-yl]carbamic acid

C12H18N4O6 — CID 90072847

IUPAC[7-(1-methyl-4-nitropyrazol-5-yl)-3-(trideuteriomethoxy)oxepan-4-yl]carbamic acid
SMILES[2H]C([2H])([2H])OC1COC(c2c([N+](=O)[O-])cnn2C)CCC1NC(=O)O
InChIInChI=1S/C12H18N4O6/c1-15-11(8(5-13-15)16(19)20)9-4-3-7(14-12(17)18)10(21-2)6-22-9/h5,7,9-10,14H,3-4,6H2,1-2H3,(H,17,18)/i2D3
InChIKeyUCHORXQSZBDQMQ-BMSJAHLVSA-N
MW317.32 g/mol
LogP0.83
Rot. Bonds5

About [7-(1-methyl-4-nitropyrazol-5-yl)-3-(trideuteriomethoxy)oxepan-4-yl]carbamic acid

[7-(1-methyl-4-nitropyrazol-5-yl)-3-(trideuteriomethoxy)oxepan-4-yl]carbamic acid (PubChem CID 90072847) has the molecular formula C12H18N4O6 and a molecular weight of 317.32 g/mol. Its IUPAC name is [7-(1-methyl-4-nitropyrazol-5-yl)-3-(trideuteriomethoxy)oxepan-4-yl]carbamic acid.

Molecular Properties

Compound Name[7-(1-methyl-4-nitropyrazol-5-yl)-3-(trideuteriomethoxy)oxepan-4-yl]carbamic acid
PubChem CID90072847
Molecular FormulaC12H18N4O6
Molecular Weight317.32 g/mol
Exact Mass317.14
IUPAC Name[7-(1-methyl-4-nitropyrazol-5-yl)-3-(trideuteriomethoxy)oxepan-4-yl]carbamic acid
SMILES[2H]C([2H])([2H])OC1COC(c2c([N+](=O)[O-])cnn2C)CCC1NC(=O)O
InChIInChI=1S/C12H18N4O6/c1-15-11(8(5-13-15)16(19)20)9-4-3-7(14-12(17)18)10(21-2)6-22-9/h5,7,9-10,14H,3-4,6H2,1-2H3,(H,17,18)/i2D3
InChIKeyUCHORXQSZBDQMQ-BMSJAHLVSA-N
XLogP0.83
TPSA128.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 50.83
H-Bond Donors ≤ 52
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 [7-(1-methyl-4-nitropyrazol-5-yl)-3-(trideuteriomethoxy)oxepan-4-yl]carbamic acid?
The IUPAC name of [7-(1-methyl-4-nitropyrazol-5-yl)-3-(trideuteriomethoxy)oxepan-4-yl]carbamic acid (CID 90072847) is [7-(1-methyl-4-nitropyrazol-5-yl)-3-(trideuteriomethoxy)oxepan-4-yl]carbamic acid.
What is the SMILES notation for [7-(1-methyl-4-nitropyrazol-5-yl)-3-(trideuteriomethoxy)oxepan-4-yl]carbamic acid?
The canonical SMILES for [7-(1-methyl-4-nitropyrazol-5-yl)-3-(trideuteriomethoxy)oxepan-4-yl]carbamic acid is [2H]C([2H])([2H])OC1COC(c2c([N+](=O)[O-])cnn2C)CCC1NC(=O)O.
What is the InChIKey of [7-(1-methyl-4-nitropyrazol-5-yl)-3-(trideuteriomethoxy)oxepan-4-yl]carbamic acid?
The InChIKey is UCHORXQSZBDQMQ-BMSJAHLVSA-N. The full InChI is InChI=1S/C12H18N4O6/c1-15-11(8(5-13-15)16(19)20)9-4-3-7(14-12(17)18)10(21-2)6-22-9/h5,7,9-10,14H,3-4,6H2,1-2H3,(H,17,18)/i2D3.
What are the key properties of [7-(1-methyl-4-nitropyrazol-5-yl)-3-(trideuteriomethoxy)oxepan-4-yl]carbamic acid?
[7-(1-methyl-4-nitropyrazol-5-yl)-3-(trideuteriomethoxy)oxepan-4-yl]carbamic acid has a molecular weight of 317.32 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(1-methyl-4-nitropyrazol-5-yl)-3-(trideuteriomethoxy)oxepan-4-yl]carbamic acid is sourced from PubChem (CID 90072847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).