3-(5-bromo-3-pyridinyl)-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine

C12H13BrN4 — CID 3526680

IUPAC3-(5-bromo-3-pyridinyl)-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine
SMILESBrc1cncc(-c2[nH]nc3c2CCCCN3)c1
InChIInChI=1S/C12H13BrN4/c13-9-5-8(6-14-7-9)11-10-3-1-2-4-15-12(10)17-16-11/h5-7H,1-4H2,(H2,15,16,17)
InChIKeyZIOSQYMKUGRAEO-UHFFFAOYSA-N
MW293.17 g/mol
LogP2.98
Rot. Bonds1

About 3-(5-bromo-3-pyridinyl)-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine

3-(5-bromo-3-pyridinyl)-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine (PubChem CID 3526680) has the molecular formula C12H13BrN4 and a molecular weight of 293.17 g/mol. Its IUPAC name is 3-(5-bromo-3-pyridinyl)-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name3-(5-bromo-3-pyridinyl)-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine
PubChem CID3526680
Molecular FormulaC12H13BrN4
Molecular Weight293.17 g/mol
Exact Mass292.03
IUPAC Name3-(5-bromo-3-pyridinyl)-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine
SMILESBrc1cncc(-c2[nH]nc3c2CCCCN3)c1
InChIInChI=1S/C12H13BrN4/c13-9-5-8(6-14-7-9)11-10-3-1-2-4-15-12(10)17-16-11/h5-7H,1-4H2,(H2,15,16,17)
InChIKeyZIOSQYMKUGRAEO-UHFFFAOYSA-N
XLogP2.98
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.17
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-naphthalen-2-yl-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine
CID 3481970
3-thiophen-3-yl-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine
CID 4666902
3-(5-bromo-3-pyridinyl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3971718
3-(3,5-dimethylphenyl)-2,4,5,6-tetrahydropyrrolo[2,3-c]pyrazole
CID 4593273
3-bromo-5-(5-piperidin-4-yl-1H-1,2,4-triazol-3-yl)pyridine
CID 82569112
3-(5-bromo-3-pyridinyl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5145046
3-(5-bromo-3-pyridinyl)-1-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3600824
3-(5-bromo-3-pyridinyl)-1-(5-chloro-2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3542513
3-naphthalen-2-yl-2,4,5,6-tetrahydropyrrolo[2,3-c]pyrazole
CID 3439346
3-tert-butyl-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine
CID 3419069
2-(5-bromo-3-pyridinyl)pyrimidine
CID 22735178
2-[3-(5-bromo-3-pyridinyl)-1H-pyrazol-5-yl]propan-2-ol
CID 166525534

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-3-pyridinyl)-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine?
The IUPAC name of 3-(5-bromo-3-pyridinyl)-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine (CID 3526680) is 3-(5-bromo-3-pyridinyl)-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine.
What is the SMILES notation for 3-(5-bromo-3-pyridinyl)-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine?
The canonical SMILES for 3-(5-bromo-3-pyridinyl)-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine is Brc1cncc(-c2[nH]nc3c2CCCCN3)c1.
What is the InChIKey of 3-(5-bromo-3-pyridinyl)-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine?
The InChIKey is ZIOSQYMKUGRAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4/c13-9-5-8(6-14-7-9)11-10-3-1-2-4-15-12(10)17-16-11/h5-7H,1-4H2,(H2,15,16,17).
What are the key properties of 3-(5-bromo-3-pyridinyl)-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine?
3-(5-bromo-3-pyridinyl)-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine has a molecular weight of 293.17 g/mol, XLogP of 2.98, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-3-pyridinyl)-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine is sourced from PubChem (CID 3526680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).