6-tert-butyl-2-(4-nitrophenyl)-5H-pyrazolo[1,5-b][1,2,4]triazole

C14H15N5O2 — CID 15333432

IUPAC6-tert-butyl-2-(4-nitrophenyl)-5H-pyrazolo[1,5-b][1,2,4]triazole
SMILESCC(C)(C)c1cc2nc(-c3ccc([N+](=O)[O-])cc3)nn2[nH]1
InChIInChI=1S/C14H15N5O2/c1-14(2,3)11-8-12-15-13(17-18(12)16-11)9-4-6-10(7-5-9)19(20)21/h4-8,16H,1-3H3
InChIKeyIWQDZGAJLRDLMQ-UHFFFAOYSA-N
MW285.31 g/mol
LogP2.93
Rot. Bonds2

About 6-tert-butyl-2-(4-nitrophenyl)-5H-pyrazolo[1,5-b][1,2,4]triazole

6-tert-butyl-2-(4-nitrophenyl)-5H-pyrazolo[1,5-b][1,2,4]triazole (PubChem CID 15333432) has the molecular formula C14H15N5O2 and a molecular weight of 285.31 g/mol. Its IUPAC name is 6-tert-butyl-2-(4-nitrophenyl)-5H-pyrazolo[1,5-b][1,2,4]triazole.

Molecular Properties

Compound Name6-tert-butyl-2-(4-nitrophenyl)-5H-pyrazolo[1,5-b][1,2,4]triazole
PubChem CID15333432
Molecular FormulaC14H15N5O2
Molecular Weight285.31 g/mol
Exact Mass285.12
IUPAC Name6-tert-butyl-2-(4-nitrophenyl)-5H-pyrazolo[1,5-b][1,2,4]triazole
SMILESCC(C)(C)c1cc2nc(-c3ccc([N+](=O)[O-])cc3)nn2[nH]1
InChIInChI=1S/C14H15N5O2/c1-14(2,3)11-8-12-15-13(17-18(12)16-11)9-4-6-10(7-5-9)19(20)21/h4-8,16H,1-3H3
InChIKeyIWQDZGAJLRDLMQ-UHFFFAOYSA-N
XLogP2.93
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-tert-butyl-2-(4-nitrophenyl)-5H-pyrazolo[1,5-b][1,2,4]triazole?
The IUPAC name of 6-tert-butyl-2-(4-nitrophenyl)-5H-pyrazolo[1,5-b][1,2,4]triazole (CID 15333432) is 6-tert-butyl-2-(4-nitrophenyl)-5H-pyrazolo[1,5-b][1,2,4]triazole.
What is the SMILES notation for 6-tert-butyl-2-(4-nitrophenyl)-5H-pyrazolo[1,5-b][1,2,4]triazole?
The canonical SMILES for 6-tert-butyl-2-(4-nitrophenyl)-5H-pyrazolo[1,5-b][1,2,4]triazole is CC(C)(C)c1cc2nc(-c3ccc([N+](=O)[O-])cc3)nn2[nH]1.
What is the InChIKey of 6-tert-butyl-2-(4-nitrophenyl)-5H-pyrazolo[1,5-b][1,2,4]triazole?
The InChIKey is IWQDZGAJLRDLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O2/c1-14(2,3)11-8-12-15-13(17-18(12)16-11)9-4-6-10(7-5-9)19(20)21/h4-8,16H,1-3H3.
What are the key properties of 6-tert-butyl-2-(4-nitrophenyl)-5H-pyrazolo[1,5-b][1,2,4]triazole?
6-tert-butyl-2-(4-nitrophenyl)-5H-pyrazolo[1,5-b][1,2,4]triazole has a molecular weight of 285.31 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-(4-nitrophenyl)-5H-pyrazolo[1,5-b][1,2,4]triazole is sourced from PubChem (CID 15333432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).