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

C20H20BrN3 — CID 4566303

IUPAC3-benzyl-1-(2-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESBrc1ccccc1-n1nc(Cc2ccccc2)c2c1NCCCC2
InChIInChI=1S/C20H20BrN3/c21-17-11-4-5-12-19(17)24-20-16(10-6-7-13-22-20)18(23-24)14-15-8-2-1-3-9-15/h1-5,8-9,11-12,22H,6-7,10,13-14H2
InChIKeyQQUSFTONFPICHN-UHFFFAOYSA-N
MW382.31 g/mol
LogP4.97
Rot. Bonds3

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

3-benzyl-1-(2-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (PubChem CID 4566303) has the molecular formula C20H20BrN3 and a molecular weight of 382.31 g/mol. Its IUPAC name is 3-benzyl-1-(2-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name3-benzyl-1-(2-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
PubChem CID4566303
Molecular FormulaC20H20BrN3
Molecular Weight382.31 g/mol
Exact Mass381.08
IUPAC Name3-benzyl-1-(2-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESBrc1ccccc1-n1nc(Cc2ccccc2)c2c1NCCCC2
InChIInChI=1S/C20H20BrN3/c21-17-11-4-5-12-19(17)24-20-16(10-6-7-13-22-20)18(23-24)14-15-8-2-1-3-9-15/h1-5,8-9,11-12,22H,6-7,10,13-14H2
InChIKeyQQUSFTONFPICHN-UHFFFAOYSA-N
XLogP4.97
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.31
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-benzyl-1-(3-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 5145052
1-(2-bromophenyl)-3-[(4-methoxyphenyl)methyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4311604
3-benzyl-1-(2-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3969103
3-benzyl-1-(2-chlorophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3934438
1-(2-bromophenyl)-3-(2,2-diphenylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 5025539
1-(2-chlorophenyl)-3-[(2-chlorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 5032182
1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3683424
3-benzyl-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4015983
1-(2-methoxyphenyl)-3-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4664770
1-(2-methylphenyl)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4014106
1-(2-bromophenyl)-3-(2,3-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4040441
1-(2-bromophenyl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4019850

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-(2-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The IUPAC name of 3-benzyl-1-(2-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (CID 4566303) is 3-benzyl-1-(2-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.
What is the SMILES notation for 3-benzyl-1-(2-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The canonical SMILES for 3-benzyl-1-(2-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is Brc1ccccc1-n1nc(Cc2ccccc2)c2c1NCCCC2.
What is the InChIKey of 3-benzyl-1-(2-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The InChIKey is QQUSFTONFPICHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3/c21-17-11-4-5-12-19(17)24-20-16(10-6-7-13-22-20)18(23-24)14-15-8-2-1-3-9-15/h1-5,8-9,11-12,22H,6-7,10,13-14H2.
What are the key properties of 3-benzyl-1-(2-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
3-benzyl-1-(2-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine has a molecular weight of 382.31 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-(2-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is sourced from PubChem (CID 4566303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).