2-(4-bromophenyl)-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione

C11H10BrN3O2 — CID 13060397

IUPAC2-(4-bromophenyl)-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione
SMILESO=c1n(-c2ccc(Br)cc2)c(=O)n2n1CCC2
InChIInChI=1S/C11H10BrN3O2/c12-8-2-4-9(5-3-8)15-10(16)13-6-1-7-14(13)11(15)17/h2-5H,1,6-7H2
InChIKeyFZZYEFJJQQVEDH-UHFFFAOYSA-N
MW296.12 g/mol
LogP0.97
Rot. Bonds1

About 2-(4-bromophenyl)-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione

2-(4-bromophenyl)-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione (PubChem CID 13060397) has the molecular formula C11H10BrN3O2 and a molecular weight of 296.12 g/mol. Its IUPAC name is 2-(4-bromophenyl)-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione.

Molecular Properties

Compound Name2-(4-bromophenyl)-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione
PubChem CID13060397
Molecular FormulaC11H10BrN3O2
Molecular Weight296.12 g/mol
Exact Mass295.00
IUPAC Name2-(4-bromophenyl)-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione
SMILESO=c1n(-c2ccc(Br)cc2)c(=O)n2n1CCC2
InChIInChI=1S/C11H10BrN3O2/c12-8-2-4-9(5-3-8)15-10(16)13-6-1-7-14(13)11(15)17/h2-5H,1,6-7H2
InChIKeyFZZYEFJJQQVEDH-UHFFFAOYSA-N
XLogP0.97
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione?
The IUPAC name of 2-(4-bromophenyl)-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione (CID 13060397) is 2-(4-bromophenyl)-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione.
What is the SMILES notation for 2-(4-bromophenyl)-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione?
The canonical SMILES for 2-(4-bromophenyl)-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione is O=c1n(-c2ccc(Br)cc2)c(=O)n2n1CCC2.
What is the InChIKey of 2-(4-bromophenyl)-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione?
The InChIKey is FZZYEFJJQQVEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O2/c12-8-2-4-9(5-3-8)15-10(16)13-6-1-7-14(13)11(15)17/h2-5H,1,6-7H2.
What are the key properties of 2-(4-bromophenyl)-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione?
2-(4-bromophenyl)-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione has a molecular weight of 296.12 g/mol, XLogP of 0.97, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione is sourced from PubChem (CID 13060397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).