6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine

C8H5N7O2 — CID 2979334

IUPAC6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESO=[N+]([O-])c1cnn(-c2cnc3ncnn3c2)c1
InChIInChI=1S/C8H5N7O2/c16-15(17)7-2-11-13(4-7)6-1-9-8-10-5-12-14(8)3-6/h1-5H
InChIKeyQLIWNJQRFXSJST-UHFFFAOYSA-N
MW231.18 g/mol
LogP0.22
Rot. Bonds2

About 6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine

6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 2979334) has the molecular formula C8H5N7O2 and a molecular weight of 231.18 g/mol. Its IUPAC name is 6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID2979334
Molecular FormulaC8H5N7O2
Molecular Weight231.18 g/mol
Exact Mass231.05
IUPAC Name6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESO=[N+]([O-])c1cnn(-c2cnc3ncnn3c2)c1
InChIInChI=1S/C8H5N7O2/c16-15(17)7-2-11-13(4-7)6-1-9-8-10-5-12-14(8)3-6/h1-5H
InChIKeyQLIWNJQRFXSJST-UHFFFAOYSA-N
XLogP0.22
TPSA104.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.18
LogP ≤ 50.22
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 6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 2979334) is 6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine is O=[N+]([O-])c1cnn(-c2cnc3ncnn3c2)c1.
What is the InChIKey of 6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is QLIWNJQRFXSJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N7O2/c16-15(17)7-2-11-13(4-7)6-1-9-8-10-5-12-14(8)3-6/h1-5H.
What are the key properties of 6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine?
6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 231.18 g/mol, XLogP of 0.22, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 2979334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).