3-nitro-1-[2-(3-nitropyrazol-1-yl)ethyl]pyrazole

C8H8N6O4 — CID 14195553

IUPAC3-nitro-1-[2-(3-nitropyrazol-1-yl)ethyl]pyrazole
SMILESO=[N+]([O-])c1ccn(CCn2ccc([N+](=O)[O-])n2)n1
InChIInChI=1S/C8H8N6O4/c15-13(16)7-1-3-11(9-7)5-6-12-4-2-8(10-12)14(17)18/h1-4H,5-6H2
InChIKeyOWAXQRIFNOGTOT-UHFFFAOYSA-N
MW252.19 g/mol
LogP0.60
Rot. Bonds5

About 3-nitro-1-[2-(3-nitropyrazol-1-yl)ethyl]pyrazole

3-nitro-1-[2-(3-nitropyrazol-1-yl)ethyl]pyrazole (PubChem CID 14195553) has the molecular formula C8H8N6O4 and a molecular weight of 252.19 g/mol. Its IUPAC name is 3-nitro-1-[2-(3-nitropyrazol-1-yl)ethyl]pyrazole.

Molecular Properties

Compound Name3-nitro-1-[2-(3-nitropyrazol-1-yl)ethyl]pyrazole
PubChem CID14195553
Molecular FormulaC8H8N6O4
Molecular Weight252.19 g/mol
Exact Mass252.06
IUPAC Name3-nitro-1-[2-(3-nitropyrazol-1-yl)ethyl]pyrazole
SMILESO=[N+]([O-])c1ccn(CCn2ccc([N+](=O)[O-])n2)n1
InChIInChI=1S/C8H8N6O4/c15-13(16)7-1-3-11(9-7)5-6-12-4-2-8(10-12)14(17)18/h1-4H,5-6H2
InChIKeyOWAXQRIFNOGTOT-UHFFFAOYSA-N
XLogP0.60
TPSA121.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[2-(3-nitropyrazol-1-yl)ethyl]pyrazole?
The IUPAC name of 3-nitro-1-[2-(3-nitropyrazol-1-yl)ethyl]pyrazole (CID 14195553) is 3-nitro-1-[2-(3-nitropyrazol-1-yl)ethyl]pyrazole.
What is the SMILES notation for 3-nitro-1-[2-(3-nitropyrazol-1-yl)ethyl]pyrazole?
The canonical SMILES for 3-nitro-1-[2-(3-nitropyrazol-1-yl)ethyl]pyrazole is O=[N+]([O-])c1ccn(CCn2ccc([N+](=O)[O-])n2)n1.
What is the InChIKey of 3-nitro-1-[2-(3-nitropyrazol-1-yl)ethyl]pyrazole?
The InChIKey is OWAXQRIFNOGTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N6O4/c15-13(16)7-1-3-11(9-7)5-6-12-4-2-8(10-12)14(17)18/h1-4H,5-6H2.
What are the key properties of 3-nitro-1-[2-(3-nitropyrazol-1-yl)ethyl]pyrazole?
3-nitro-1-[2-(3-nitropyrazol-1-yl)ethyl]pyrazole has a molecular weight of 252.19 g/mol, XLogP of 0.60, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-1-[2-(3-nitropyrazol-1-yl)ethyl]pyrazole is sourced from PubChem (CID 14195553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).