3-(4-chlorophenyl)-1-(2-cyclohex-2-en-1-ylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine

C21H26ClN3 — CID 149477775

IUPAC3-(4-chlorophenyl)-1-(2-cyclohex-2-en-1-ylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine
SMILESClc1ccc(-c2nn(CCC3C=CCCC3)c3c2CCNCC3)cc1
InChIInChI=1S/C21H26ClN3/c22-18-8-6-17(7-9-18)21-19-10-13-23-14-11-20(19)25(24-21)15-12-16-4-2-1-3-5-16/h2,4,6-9,16,23H,1,3,5,10-15H2
InChIKeyZCQIVWIPEBZRMK-UHFFFAOYSA-N
MW355.91 g/mol
LogP4.64
Rot. Bonds4

About 3-(4-chlorophenyl)-1-(2-cyclohex-2-en-1-ylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine

3-(4-chlorophenyl)-1-(2-cyclohex-2-en-1-ylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine (PubChem CID 149477775) has the molecular formula C21H26ClN3 and a molecular weight of 355.91 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-(2-cyclohex-2-en-1-ylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-(2-cyclohex-2-en-1-ylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine
PubChem CID149477775
Molecular FormulaC21H26ClN3
Molecular Weight355.91 g/mol
Exact Mass355.18
IUPAC Name3-(4-chlorophenyl)-1-(2-cyclohex-2-en-1-ylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine
SMILESClc1ccc(-c2nn(CCC3C=CCCC3)c3c2CCNCC3)cc1
InChIInChI=1S/C21H26ClN3/c22-18-8-6-17(7-9-18)21-19-10-13-23-14-11-20(19)25(24-21)15-12-16-4-2-1-3-5-16/h2,4,6-9,16,23H,1,3,5,10-15H2
InChIKeyZCQIVWIPEBZRMK-UHFFFAOYSA-N
XLogP4.64
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.91
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-(4-chlorophenyl)-1-(2-cyclohex-2-en-1-ylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]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-(4-chlorophenyl)-1-(2-cyclohex-2-en-1-ylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine?
The IUPAC name of 3-(4-chlorophenyl)-1-(2-cyclohex-2-en-1-ylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine (CID 149477775) is 3-(4-chlorophenyl)-1-(2-cyclohex-2-en-1-ylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine.
What is the SMILES notation for 3-(4-chlorophenyl)-1-(2-cyclohex-2-en-1-ylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine?
The canonical SMILES for 3-(4-chlorophenyl)-1-(2-cyclohex-2-en-1-ylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine is Clc1ccc(-c2nn(CCC3C=CCCC3)c3c2CCNCC3)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-1-(2-cyclohex-2-en-1-ylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine?
The InChIKey is ZCQIVWIPEBZRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3/c22-18-8-6-17(7-9-18)21-19-10-13-23-14-11-20(19)25(24-21)15-12-16-4-2-1-3-5-16/h2,4,6-9,16,23H,1,3,5,10-15H2.
What are the key properties of 3-(4-chlorophenyl)-1-(2-cyclohex-2-en-1-ylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine?
3-(4-chlorophenyl)-1-(2-cyclohex-2-en-1-ylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine has a molecular weight of 355.91 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-(2-cyclohex-2-en-1-ylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine is sourced from PubChem (CID 149477775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).