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

C25H22ClN3 — CID 3903489

IUPAC1-(2-chlorophenyl)-3-(4-phenylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESClc1ccccc1-n1nc(-c2ccc(-c3ccccc3)cc2)c2c1NCCCC2
InChIInChI=1S/C25H22ClN3/c26-22-11-4-5-12-23(22)29-25-21(10-6-7-17-27-25)24(28-29)20-15-13-19(14-16-20)18-8-2-1-3-9-18/h1-5,8-9,11-16,27H,6-7,10,17H2
InChIKeySDEUQMHZKKVAOT-UHFFFAOYSA-N
MW399.93 g/mol
LogP6.61
Rot. Bonds3

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

1-(2-chlorophenyl)-3-(4-phenylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 3903489) has the molecular formula C25H22ClN3 and a molecular weight of 399.93 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-(4-phenylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-(4-phenylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID3903489
Molecular FormulaC25H22ClN3
Molecular Weight399.93 g/mol
Exact Mass399.15
IUPAC Name1-(2-chlorophenyl)-3-(4-phenylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESClc1ccccc1-n1nc(-c2ccc(-c3ccccc3)cc2)c2c1NCCCC2
InChIInChI=1S/C25H22ClN3/c26-22-11-4-5-12-23(22)29-25-21(10-6-7-17-27-25)24(28-29)20-15-13-19(14-16-20)18-8-2-1-3-9-18/h1-5,8-9,11-16,27H,6-7,10,17H2
InChIKeySDEUQMHZKKVAOT-UHFFFAOYSA-N
XLogP6.61
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.93
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(2-chlorophenyl)-3-(4-phenylphenyl)-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-(2-chlorophenyl)-3-(4-phenylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 1-(2-chlorophenyl)-3-(4-phenylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 3903489) is 1-(2-chlorophenyl)-3-(4-phenylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 1-(2-chlorophenyl)-3-(4-phenylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 1-(2-chlorophenyl)-3-(4-phenylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is Clc1ccccc1-n1nc(-c2ccc(-c3ccccc3)cc2)c2c1NCCCC2.
What is the InChIKey of 1-(2-chlorophenyl)-3-(4-phenylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is SDEUQMHZKKVAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3/c26-22-11-4-5-12-23(22)29-25-21(10-6-7-17-27-25)24(28-29)20-15-13-19(14-16-20)18-8-2-1-3-9-18/h1-5,8-9,11-16,27H,6-7,10,17H2.
What are the key properties of 1-(2-chlorophenyl)-3-(4-phenylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
1-(2-chlorophenyl)-3-(4-phenylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 399.93 g/mol, XLogP of 6.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-(4-phenylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 3903489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).