4-nitro-1H-pyrazole

C3H3N3O2 — CID 16376

IUPAC4-nitro-1H-pyrazole
SMILESO=[N+]([O-])c1cn[nH]c1
InChIInChI=1S/C3H3N3O2/c7-6(8)3-1-4-5-2-3/h1-2H,(H,4,5)
InChIKeyXORHNJQEWQGXCN-UHFFFAOYSA-N
MW113.08 g/mol
LogP0.32
Rot. Bonds1

About 4-nitro-1H-pyrazole

4-nitro-1H-pyrazole (PubChem CID 16376) has the molecular formula C3H3N3O2 and a molecular weight of 113.08 g/mol. Its IUPAC name is 4-nitro-1H-pyrazole.

Molecular Properties

Compound Name4-nitro-1H-pyrazole
PubChem CID16376
Molecular FormulaC3H3N3O2
Molecular Weight113.08 g/mol
Exact Mass113.02
IUPAC Name4-nitro-1H-pyrazole
SMILESO=[N+]([O-])c1cn[nH]c1
InChIInChI=1S/C3H3N3O2/c7-6(8)3-1-4-5-2-3/h1-2H,(H,4,5)
InChIKeyXORHNJQEWQGXCN-UHFFFAOYSA-N
XLogP0.32
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.08
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-1H-pyrazole?
The IUPAC name of 4-nitro-1H-pyrazole (CID 16376) is 4-nitro-1H-pyrazole.
What is the SMILES notation for 4-nitro-1H-pyrazole?
The canonical SMILES for 4-nitro-1H-pyrazole is O=[N+]([O-])c1cn[nH]c1.
What is the InChIKey of 4-nitro-1H-pyrazole?
The InChIKey is XORHNJQEWQGXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3N3O2/c7-6(8)3-1-4-5-2-3/h1-2H,(H,4,5).
What are the key properties of 4-nitro-1H-pyrazole?
4-nitro-1H-pyrazole has a molecular weight of 113.08 g/mol, XLogP of 0.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1H-pyrazole is sourced from PubChem (CID 16376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).