3-(1-benzofuran-2-yl)-1-(2-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine

C21H18BrN3O — CID 3382438

IUPAC3-(1-benzofuran-2-yl)-1-(2-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESBrc1ccccc1-n1nc(-c2cc3ccccc3o2)c2c1NCCCC2
InChIInChI=1S/C21H18BrN3O/c22-16-9-2-3-10-17(16)25-21-15(8-5-6-12-23-21)20(24-25)19-13-14-7-1-4-11-18(14)26-19/h1-4,7,9-11,13,23H,5-6,8,12H2
InChIKeyCHRHISCGTSNZQV-UHFFFAOYSA-N
MW408.30 g/mol
LogP5.80
Rot. Bonds2

About 3-(1-benzofuran-2-yl)-1-(2-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine

3-(1-benzofuran-2-yl)-1-(2-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 3382438) has the molecular formula C21H18BrN3O and a molecular weight of 408.30 g/mol. Its IUPAC name is 3-(1-benzofuran-2-yl)-1-(2-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name3-(1-benzofuran-2-yl)-1-(2-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID3382438
Molecular FormulaC21H18BrN3O
Molecular Weight408.30 g/mol
Exact Mass407.06
IUPAC Name3-(1-benzofuran-2-yl)-1-(2-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESBrc1ccccc1-n1nc(-c2cc3ccccc3o2)c2c1NCCCC2
InChIInChI=1S/C21H18BrN3O/c22-16-9-2-3-10-17(16)25-21-15(8-5-6-12-23-21)20(24-25)19-13-14-7-1-4-11-18(14)26-19/h1-4,7,9-11,13,23H,5-6,8,12H2
InChIKeyCHRHISCGTSNZQV-UHFFFAOYSA-N
XLogP5.80
TPSA42.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.30
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-yl)-1-(2-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 3-(1-benzofuran-2-yl)-1-(2-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 3382438) is 3-(1-benzofuran-2-yl)-1-(2-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 3-(1-benzofuran-2-yl)-1-(2-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 3-(1-benzofuran-2-yl)-1-(2-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is Brc1ccccc1-n1nc(-c2cc3ccccc3o2)c2c1NCCCC2.
What is the InChIKey of 3-(1-benzofuran-2-yl)-1-(2-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is CHRHISCGTSNZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O/c22-16-9-2-3-10-17(16)25-21-15(8-5-6-12-23-21)20(24-25)19-13-14-7-1-4-11-18(14)26-19/h1-4,7,9-11,13,23H,5-6,8,12H2.
What are the key properties of 3-(1-benzofuran-2-yl)-1-(2-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
3-(1-benzofuran-2-yl)-1-(2-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 408.30 g/mol, XLogP of 5.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-yl)-1-(2-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 3382438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).