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

C21H22BrN3O2 — CID 3316179

IUPAC1-(3-bromophenyl)-3-(2,6-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCOc1cccc(OC)c1-c1nn(-c2cccc(Br)c2)c2c1CCCCN2
InChIInChI=1S/C21H22BrN3O2/c1-26-17-10-6-11-18(27-2)19(17)20-16-9-3-4-12-23-21(16)25(24-20)15-8-5-7-14(22)13-15/h5-8,10-11,13,23H,3-4,9,12H2,1-2H3
InChIKeyVRGWADGECJMPHV-UHFFFAOYSA-N
MW428.33 g/mol
LogP5.07
Rot. Bonds4

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

1-(3-bromophenyl)-3-(2,6-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 3316179) has the molecular formula C21H22BrN3O2 and a molecular weight of 428.33 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-(2,6-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-(2,6-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID3316179
Molecular FormulaC21H22BrN3O2
Molecular Weight428.33 g/mol
Exact Mass427.09
IUPAC Name1-(3-bromophenyl)-3-(2,6-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCOc1cccc(OC)c1-c1nn(-c2cccc(Br)c2)c2c1CCCCN2
InChIInChI=1S/C21H22BrN3O2/c1-26-17-10-6-11-18(27-2)19(17)20-16-9-3-4-12-23-21(16)25(24-20)15-8-5-7-14(22)13-15/h5-8,10-11,13,23H,3-4,9,12H2,1-2H3
InChIKeyVRGWADGECJMPHV-UHFFFAOYSA-N
XLogP5.07
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.33
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-(2,6-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 1-(3-bromophenyl)-3-(2,6-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 3316179) is 1-(3-bromophenyl)-3-(2,6-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 1-(3-bromophenyl)-3-(2,6-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 1-(3-bromophenyl)-3-(2,6-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is COc1cccc(OC)c1-c1nn(-c2cccc(Br)c2)c2c1CCCCN2.
What is the InChIKey of 1-(3-bromophenyl)-3-(2,6-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is VRGWADGECJMPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O2/c1-26-17-10-6-11-18(27-2)19(17)20-16-9-3-4-12-23-21(16)25(24-20)15-8-5-7-14(22)13-15/h5-8,10-11,13,23H,3-4,9,12H2,1-2H3.
What are the key properties of 1-(3-bromophenyl)-3-(2,6-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
1-(3-bromophenyl)-3-(2,6-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 428.33 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-(2,6-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 3316179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).