3-(5-bromo-3-pyridinyl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine

C20H21BrN4 — CID 5145046

IUPAC3-(5-bromo-3-pyridinyl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCc1ccc(-n2nc(-c3cncc(Br)c3)c3c2NCCCC3)cc1C
InChIInChI=1S/C20H21BrN4/c1-13-6-7-17(9-14(13)2)25-20-18(5-3-4-8-23-20)19(24-25)15-10-16(21)12-22-11-15/h6-7,9-12,23H,3-5,8H2,1-2H3
InChIKeyDQAQRDMDAXYZKF-UHFFFAOYSA-N
MW397.32 g/mol
LogP5.06
Rot. Bonds2

About 3-(5-bromo-3-pyridinyl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine

3-(5-bromo-3-pyridinyl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 5145046) has the molecular formula C20H21BrN4 and a molecular weight of 397.32 g/mol. Its IUPAC name is 3-(5-bromo-3-pyridinyl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name3-(5-bromo-3-pyridinyl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID5145046
Molecular FormulaC20H21BrN4
Molecular Weight397.32 g/mol
Exact Mass396.09
IUPAC Name3-(5-bromo-3-pyridinyl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCc1ccc(-n2nc(-c3cncc(Br)c3)c3c2NCCCC3)cc1C
InChIInChI=1S/C20H21BrN4/c1-13-6-7-17(9-14(13)2)25-20-18(5-3-4-8-23-20)19(24-25)15-10-16(21)12-22-11-15/h6-7,9-12,23H,3-5,8H2,1-2H3
InChIKeyDQAQRDMDAXYZKF-UHFFFAOYSA-N
XLogP5.06
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.32
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(5-bromo-3-pyridinyl)-1-(3,4-dimethylphenyl)-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 3-(5-bromo-3-pyridinyl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 3-(5-bromo-3-pyridinyl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 5145046) is 3-(5-bromo-3-pyridinyl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 3-(5-bromo-3-pyridinyl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 3-(5-bromo-3-pyridinyl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is Cc1ccc(-n2nc(-c3cncc(Br)c3)c3c2NCCCC3)cc1C.
What is the InChIKey of 3-(5-bromo-3-pyridinyl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is DQAQRDMDAXYZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4/c1-13-6-7-17(9-14(13)2)25-20-18(5-3-4-8-23-20)19(24-25)15-10-16(21)12-22-11-15/h6-7,9-12,23H,3-5,8H2,1-2H3.
What are the key properties of 3-(5-bromo-3-pyridinyl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
3-(5-bromo-3-pyridinyl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 397.32 g/mol, XLogP of 5.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-3-pyridinyl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 5145046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).