4-nitro-1-(trideuteriomethyl)pyrazole

C4H5N3O2 — CID 71743617

IUPAC4-nitro-1-(trideuteriomethyl)pyrazole
SMILES[2H]C([2H])([2H])n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C4H5N3O2/c1-6-3-4(2-5-6)7(8)9/h2-3H,1H3/i1D3
InChIKeyCZVJIVYLYOVBRP-FIBGUPNXSA-N
MW130.12 g/mol
LogP0.33
Rot. Bonds2

About 4-nitro-1-(trideuteriomethyl)pyrazole

4-nitro-1-(trideuteriomethyl)pyrazole (PubChem CID 71743617) has the molecular formula C4H5N3O2 and a molecular weight of 130.12 g/mol. Its IUPAC name is 4-nitro-1-(trideuteriomethyl)pyrazole.

Molecular Properties

Compound Name4-nitro-1-(trideuteriomethyl)pyrazole
PubChem CID71743617
Molecular FormulaC4H5N3O2
Molecular Weight130.12 g/mol
Exact Mass130.06
IUPAC Name4-nitro-1-(trideuteriomethyl)pyrazole
SMILES[2H]C([2H])([2H])n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C4H5N3O2/c1-6-3-4(2-5-6)7(8)9/h2-3H,1H3/i1D3
InChIKeyCZVJIVYLYOVBRP-FIBGUPNXSA-N
XLogP0.33
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.12
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-nitro-1-(trideuteriomethyl)pyrazole?
The IUPAC name of 4-nitro-1-(trideuteriomethyl)pyrazole (CID 71743617) is 4-nitro-1-(trideuteriomethyl)pyrazole.
What is the SMILES notation for 4-nitro-1-(trideuteriomethyl)pyrazole?
The canonical SMILES for 4-nitro-1-(trideuteriomethyl)pyrazole is [2H]C([2H])([2H])n1cc([N+](=O)[O-])cn1.
What is the InChIKey of 4-nitro-1-(trideuteriomethyl)pyrazole?
The InChIKey is CZVJIVYLYOVBRP-FIBGUPNXSA-N. The full InChI is InChI=1S/C4H5N3O2/c1-6-3-4(2-5-6)7(8)9/h2-3H,1H3/i1D3.
What are the key properties of 4-nitro-1-(trideuteriomethyl)pyrazole?
4-nitro-1-(trideuteriomethyl)pyrazole has a molecular weight of 130.12 g/mol, XLogP of 0.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-(trideuteriomethyl)pyrazole is sourced from PubChem (CID 71743617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).