1-(3,5-dichlorophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine

C22H23Cl2N3O3 — CID 3498666

IUPAC1-(3,5-dichlorophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCOc1cc(-c2nn(-c3cc(Cl)cc(Cl)c3)c3c2CCCCN3)cc(OC)c1OC
InChIInChI=1S/C22H23Cl2N3O3/c1-28-18-8-13(9-19(29-2)21(18)30-3)20-17-6-4-5-7-25-22(17)27(26-20)16-11-14(23)10-15(24)12-16/h8-12,25H,4-7H2,1-3H3
InChIKeyKZVACVCFSJKXID-UHFFFAOYSA-N
MW448.35 g/mol
LogP5.62
Rot. Bonds5

About 1-(3,5-dichlorophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine

1-(3,5-dichlorophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 3498666) has the molecular formula C22H23Cl2N3O3 and a molecular weight of 448.35 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID3498666
Molecular FormulaC22H23Cl2N3O3
Molecular Weight448.35 g/mol
Exact Mass447.11
IUPAC Name1-(3,5-dichlorophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCOc1cc(-c2nn(-c3cc(Cl)cc(Cl)c3)c3c2CCCCN3)cc(OC)c1OC
InChIInChI=1S/C22H23Cl2N3O3/c1-28-18-8-13(9-19(29-2)21(18)30-3)20-17-6-4-5-7-25-22(17)27(26-20)16-11-14(23)10-15(24)12-16/h8-12,25H,4-7H2,1-3H3
InChIKeyKZVACVCFSJKXID-UHFFFAOYSA-N
XLogP5.62
TPSA57.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.35
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(3,5-dichlorophenyl)-3-(3,4,5-trimethoxyphenyl)-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-(3,5-dichlorophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 1-(3,5-dichlorophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 3498666) is 1-(3,5-dichlorophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 1-(3,5-dichlorophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is COc1cc(-c2nn(-c3cc(Cl)cc(Cl)c3)c3c2CCCCN3)cc(OC)c1OC.
What is the InChIKey of 1-(3,5-dichlorophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is KZVACVCFSJKXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N3O3/c1-28-18-8-13(9-19(29-2)21(18)30-3)20-17-6-4-5-7-25-22(17)27(26-20)16-11-14(23)10-15(24)12-16/h8-12,25H,4-7H2,1-3H3.
What are the key properties of 1-(3,5-dichlorophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
1-(3,5-dichlorophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 448.35 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 3498666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).