1-ethenyl-4-nitropyrazole

C5H5N3O2 — CID 23279527

IUPAC1-ethenyl-4-nitropyrazole
SMILESC=Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C5H5N3O2/c1-2-7-4-5(3-6-7)8(9)10/h2-4H,1H2
InChIKeyJGGBJLCPFMBNDY-UHFFFAOYSA-N
MW139.11 g/mol
LogP0.89
Rot. Bonds2

About 1-ethenyl-4-nitropyrazole

1-ethenyl-4-nitropyrazole (PubChem CID 23279527) has the molecular formula C5H5N3O2 and a molecular weight of 139.11 g/mol. Its IUPAC name is 1-ethenyl-4-nitropyrazole.

Molecular Properties

Compound Name1-ethenyl-4-nitropyrazole
PubChem CID23279527
Molecular FormulaC5H5N3O2
Molecular Weight139.11 g/mol
Exact Mass139.04
IUPAC Name1-ethenyl-4-nitropyrazole
SMILESC=Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C5H5N3O2/c1-2-7-4-5(3-6-7)8(9)10/h2-4H,1H2
InChIKeyJGGBJLCPFMBNDY-UHFFFAOYSA-N
XLogP0.89
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.11
LogP ≤ 50.89
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 1-ethenyl-4-nitropyrazole?
The IUPAC name of 1-ethenyl-4-nitropyrazole (CID 23279527) is 1-ethenyl-4-nitropyrazole.
What is the SMILES notation for 1-ethenyl-4-nitropyrazole?
The canonical SMILES for 1-ethenyl-4-nitropyrazole is C=Cn1cc([N+](=O)[O-])cn1.
What is the InChIKey of 1-ethenyl-4-nitropyrazole?
The InChIKey is JGGBJLCPFMBNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3O2/c1-2-7-4-5(3-6-7)8(9)10/h2-4H,1H2.
What are the key properties of 1-ethenyl-4-nitropyrazole?
1-ethenyl-4-nitropyrazole has a molecular weight of 139.11 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-4-nitropyrazole is sourced from PubChem (CID 23279527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).