3-nitro-1-(4-nitrophenyl)pyrazole

C9H6N4O4 — CID 50999946

IUPAC3-nitro-1-(4-nitrophenyl)pyrazole
SMILESO=[N+]([O-])c1ccc(-n2ccc([N+](=O)[O-])n2)cc1
InChIInChI=1S/C9H6N4O4/c14-12(15)8-3-1-7(2-4-8)11-6-5-9(10-11)13(16)17/h1-6H
InChIKeyGUCXFTKZNYPPEV-UHFFFAOYSA-N
MW234.17 g/mol
LogP1.69
Rot. Bonds3

About 3-nitro-1-(4-nitrophenyl)pyrazole

3-nitro-1-(4-nitrophenyl)pyrazole (PubChem CID 50999946) has the molecular formula C9H6N4O4 and a molecular weight of 234.17 g/mol. Its IUPAC name is 3-nitro-1-(4-nitrophenyl)pyrazole.

Molecular Properties

Compound Name3-nitro-1-(4-nitrophenyl)pyrazole
PubChem CID50999946
Molecular FormulaC9H6N4O4
Molecular Weight234.17 g/mol
Exact Mass234.04
IUPAC Name3-nitro-1-(4-nitrophenyl)pyrazole
SMILESO=[N+]([O-])c1ccc(-n2ccc([N+](=O)[O-])n2)cc1
InChIInChI=1S/C9H6N4O4/c14-12(15)8-3-1-7(2-4-8)11-6-5-9(10-11)13(16)17/h1-6H
InChIKeyGUCXFTKZNYPPEV-UHFFFAOYSA-N
XLogP1.69
TPSA104.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.17
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4-nitrophenyl)pyrazole?
The IUPAC name of 3-nitro-1-(4-nitrophenyl)pyrazole (CID 50999946) is 3-nitro-1-(4-nitrophenyl)pyrazole.
What is the SMILES notation for 3-nitro-1-(4-nitrophenyl)pyrazole?
The canonical SMILES for 3-nitro-1-(4-nitrophenyl)pyrazole is O=[N+]([O-])c1ccc(-n2ccc([N+](=O)[O-])n2)cc1.
What is the InChIKey of 3-nitro-1-(4-nitrophenyl)pyrazole?
The InChIKey is GUCXFTKZNYPPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4O4/c14-12(15)8-3-1-7(2-4-8)11-6-5-9(10-11)13(16)17/h1-6H.
What are the key properties of 3-nitro-1-(4-nitrophenyl)pyrazole?
3-nitro-1-(4-nitrophenyl)pyrazole has a molecular weight of 234.17 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-1-(4-nitrophenyl)pyrazole is sourced from PubChem (CID 50999946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).