methane;4-nitro-1H-pyrazole

C4H7N3O2 — CID 159639417

IUPACmethane;4-nitro-1H-pyrazole
SMILESC.O=[N+]([O-])c1cn[nH]c1
InChIInChI=1S/C3H3N3O2.CH4/c7-6(8)3-1-4-5-2-3;/h1-2H,(H,4,5);1H4
InChIKeyMQDUAIRZJUEYAO-UHFFFAOYSA-N
MW129.12 g/mol
LogP0.95
Rot. Bonds1

About methane;4-nitro-1H-pyrazole

methane;4-nitro-1H-pyrazole (PubChem CID 159639417) has the molecular formula C4H7N3O2 and a molecular weight of 129.12 g/mol. Its IUPAC name is methane;4-nitro-1H-pyrazole.

Molecular Properties

Compound Namemethane;4-nitro-1H-pyrazole
PubChem CID159639417
Molecular FormulaC4H7N3O2
Molecular Weight129.12 g/mol
Exact Mass129.05
IUPAC Namemethane;4-nitro-1H-pyrazole
SMILESC.O=[N+]([O-])c1cn[nH]c1
InChIInChI=1S/C3H3N3O2.CH4/c7-6(8)3-1-4-5-2-3;/h1-2H,(H,4,5);1H4
InChIKeyMQDUAIRZJUEYAO-UHFFFAOYSA-N
XLogP0.95
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.12
LogP ≤ 50.95
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 methane;4-nitro-1H-pyrazole?
The IUPAC name of methane;4-nitro-1H-pyrazole (CID 159639417) is methane;4-nitro-1H-pyrazole.
What is the SMILES notation for methane;4-nitro-1H-pyrazole?
The canonical SMILES for methane;4-nitro-1H-pyrazole is C.O=[N+]([O-])c1cn[nH]c1.
What is the InChIKey of methane;4-nitro-1H-pyrazole?
The InChIKey is MQDUAIRZJUEYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3N3O2.CH4/c7-6(8)3-1-4-5-2-3;/h1-2H,(H,4,5);1H4.
What are the key properties of methane;4-nitro-1H-pyrazole?
methane;4-nitro-1H-pyrazole has a molecular weight of 129.12 g/mol, XLogP of 0.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methane;4-nitro-1H-pyrazole is sourced from PubChem (CID 159639417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).