1-(3-bromophenyl)-3-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine

C15H18BrN3 — CID 3618853

IUPAC1-(3-bromophenyl)-3-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCCc1nn(-c2cccc(Br)c2)c2c1CCCCN2
InChIInChI=1S/C15H18BrN3/c1-2-14-13-8-3-4-9-17-15(13)19(18-14)12-7-5-6-11(16)10-12/h5-7,10,17H,2-4,8-9H2,1H3
InChIKeyABVGTGBZHKTWRB-UHFFFAOYSA-N
MW320.23 g/mol
LogP3.95
Rot. Bonds2

About 1-(3-bromophenyl)-3-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine

1-(3-bromophenyl)-3-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (PubChem CID 3618853) has the molecular formula C15H18BrN3 and a molecular weight of 320.23 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
PubChem CID3618853
Molecular FormulaC15H18BrN3
Molecular Weight320.23 g/mol
Exact Mass319.07
IUPAC Name1-(3-bromophenyl)-3-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCCc1nn(-c2cccc(Br)c2)c2c1CCCCN2
InChIInChI=1S/C15H18BrN3/c1-2-14-13-8-3-4-9-17-15(13)19(18-14)12-7-5-6-11(16)10-12/h5-7,10,17H,2-4,8-9H2,1H3
InChIKeyABVGTGBZHKTWRB-UHFFFAOYSA-N
XLogP3.95
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The IUPAC name of 1-(3-bromophenyl)-3-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (CID 3618853) is 1-(3-bromophenyl)-3-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.
What is the SMILES notation for 1-(3-bromophenyl)-3-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The canonical SMILES for 1-(3-bromophenyl)-3-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is CCc1nn(-c2cccc(Br)c2)c2c1CCCCN2.
What is the InChIKey of 1-(3-bromophenyl)-3-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The InChIKey is ABVGTGBZHKTWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3/c1-2-14-13-8-3-4-9-17-15(13)19(18-14)12-7-5-6-11(16)10-12/h5-7,10,17H,2-4,8-9H2,1H3.
What are the key properties of 1-(3-bromophenyl)-3-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
1-(3-bromophenyl)-3-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine has a molecular weight of 320.23 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is sourced from PubChem (CID 3618853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).