3-nitro-1-propan-2-ylpyrazole;5-nitro-1H-pyrazole

C9H12N6O4 — CID 163814404

IUPAC3-nitro-1-propan-2-ylpyrazole;5-nitro-1H-pyrazole
SMILESCC(C)n1ccc([N+](=O)[O-])n1.O=[N+]([O-])c1ccn[nH]1
InChIInChI=1S/C6H9N3O2.C3H3N3O2/c1-5(2)8-4-3-6(7-8)9(10)11;7-6(8)3-1-2-4-5-3/h3-5H,1-2H3;1-2H,(H,4,5)
InChIKeyNQBDKJOHSJIWGL-UHFFFAOYSA-N
MW268.23 g/mol
LogP1.69
Rot. Bonds3

About 3-nitro-1-propan-2-ylpyrazole;5-nitro-1H-pyrazole

3-nitro-1-propan-2-ylpyrazole;5-nitro-1H-pyrazole (PubChem CID 163814404) has the molecular formula C9H12N6O4 and a molecular weight of 268.23 g/mol. Its IUPAC name is 3-nitro-1-propan-2-ylpyrazole;5-nitro-1H-pyrazole.

Molecular Properties

Compound Name3-nitro-1-propan-2-ylpyrazole;5-nitro-1H-pyrazole
PubChem CID163814404
Molecular FormulaC9H12N6O4
Molecular Weight268.23 g/mol
Exact Mass268.09
IUPAC Name3-nitro-1-propan-2-ylpyrazole;5-nitro-1H-pyrazole
SMILESCC(C)n1ccc([N+](=O)[O-])n1.O=[N+]([O-])c1ccn[nH]1
InChIInChI=1S/C6H9N3O2.C3H3N3O2/c1-5(2)8-4-3-6(7-8)9(10)11;7-6(8)3-1-2-4-5-3/h3-5H,1-2H3;1-2H,(H,4,5)
InChIKeyNQBDKJOHSJIWGL-UHFFFAOYSA-N
XLogP1.69
TPSA132.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 51.69
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 3-nitro-1-propan-2-ylpyrazole;5-nitro-1H-pyrazole?
The IUPAC name of 3-nitro-1-propan-2-ylpyrazole;5-nitro-1H-pyrazole (CID 163814404) is 3-nitro-1-propan-2-ylpyrazole;5-nitro-1H-pyrazole.
What is the SMILES notation for 3-nitro-1-propan-2-ylpyrazole;5-nitro-1H-pyrazole?
The canonical SMILES for 3-nitro-1-propan-2-ylpyrazole;5-nitro-1H-pyrazole is CC(C)n1ccc([N+](=O)[O-])n1.O=[N+]([O-])c1ccn[nH]1.
What is the InChIKey of 3-nitro-1-propan-2-ylpyrazole;5-nitro-1H-pyrazole?
The InChIKey is NQBDKJOHSJIWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2.C3H3N3O2/c1-5(2)8-4-3-6(7-8)9(10)11;7-6(8)3-1-2-4-5-3/h3-5H,1-2H3;1-2H,(H,4,5).
What are the key properties of 3-nitro-1-propan-2-ylpyrazole;5-nitro-1H-pyrazole?
3-nitro-1-propan-2-ylpyrazole;5-nitro-1H-pyrazole has a molecular weight of 268.23 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-1-propan-2-ylpyrazole;5-nitro-1H-pyrazole is sourced from PubChem (CID 163814404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).