2-(4-nitro-1H-pyrazol-5-yl)-[1,2,4]triazolo[1,5-c]quinazoline

C12H7N7O2 — CID 19583179

IUPAC2-(4-nitro-1H-pyrazol-5-yl)-[1,2,4]triazolo[1,5-c]quinazoline
SMILESO=[N+]([O-])c1cn[nH]c1-c1nc2c3ccccc3ncn2n1
InChIInChI=1S/C12H7N7O2/c20-19(21)9-5-14-16-10(9)11-15-12-7-3-1-2-4-8(7)13-6-18(12)17-11/h1-6H,(H,14,16)
InChIKeyFJUICMHOZCVTKI-UHFFFAOYSA-N
MW281.24 g/mol
LogP1.58
Rot. Bonds2

About 2-(4-nitro-1H-pyrazol-5-yl)-[1,2,4]triazolo[1,5-c]quinazoline

2-(4-nitro-1H-pyrazol-5-yl)-[1,2,4]triazolo[1,5-c]quinazoline (PubChem CID 19583179) has the molecular formula C12H7N7O2 and a molecular weight of 281.24 g/mol. Its IUPAC name is 2-(4-nitro-1H-pyrazol-5-yl)-[1,2,4]triazolo[1,5-c]quinazoline.

Molecular Properties

Compound Name2-(4-nitro-1H-pyrazol-5-yl)-[1,2,4]triazolo[1,5-c]quinazoline
PubChem CID19583179
Molecular FormulaC12H7N7O2
Molecular Weight281.24 g/mol
Exact Mass281.07
IUPAC Name2-(4-nitro-1H-pyrazol-5-yl)-[1,2,4]triazolo[1,5-c]quinazoline
SMILESO=[N+]([O-])c1cn[nH]c1-c1nc2c3ccccc3ncn2n1
InChIInChI=1S/C12H7N7O2/c20-19(21)9-5-14-16-10(9)11-15-12-7-3-1-2-4-8(7)13-6-18(12)17-11/h1-6H,(H,14,16)
InChIKeyFJUICMHOZCVTKI-UHFFFAOYSA-N
XLogP1.58
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.24
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-(4-nitro-1H-pyrazol-5-yl)-[1,2,4]triazolo[1,5-c]quinazoline?
The IUPAC name of 2-(4-nitro-1H-pyrazol-5-yl)-[1,2,4]triazolo[1,5-c]quinazoline (CID 19583179) is 2-(4-nitro-1H-pyrazol-5-yl)-[1,2,4]triazolo[1,5-c]quinazoline.
What is the SMILES notation for 2-(4-nitro-1H-pyrazol-5-yl)-[1,2,4]triazolo[1,5-c]quinazoline?
The canonical SMILES for 2-(4-nitro-1H-pyrazol-5-yl)-[1,2,4]triazolo[1,5-c]quinazoline is O=[N+]([O-])c1cn[nH]c1-c1nc2c3ccccc3ncn2n1.
What is the InChIKey of 2-(4-nitro-1H-pyrazol-5-yl)-[1,2,4]triazolo[1,5-c]quinazoline?
The InChIKey is FJUICMHOZCVTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N7O2/c20-19(21)9-5-14-16-10(9)11-15-12-7-3-1-2-4-8(7)13-6-18(12)17-11/h1-6H,(H,14,16).
What are the key properties of 2-(4-nitro-1H-pyrazol-5-yl)-[1,2,4]triazolo[1,5-c]quinazoline?
2-(4-nitro-1H-pyrazol-5-yl)-[1,2,4]triazolo[1,5-c]quinazoline has a molecular weight of 281.24 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitro-1H-pyrazol-5-yl)-[1,2,4]triazolo[1,5-c]quinazoline is sourced from PubChem (CID 19583179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).