3-(1-benzylpiperidin-2-yl)-1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine

C25H28Cl2N4 — CID 4693184

IUPAC3-(1-benzylpiperidin-2-yl)-1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESClc1ccc(-n2nc(C3CCCCN3Cc3ccccc3)c3c2NCCCC3)c(Cl)c1
InChIInChI=1S/C25H28Cl2N4/c26-19-12-13-22(21(27)16-19)31-25-20(10-4-6-14-28-25)24(29-31)23-11-5-7-15-30(23)17-18-8-2-1-3-9-18/h1-3,8-9,12-13,16,23,28H,4-7,10-11,14-15,17H2
InChIKeyJPMCRPDJNYVWOY-UHFFFAOYSA-N
MW455.43 g/mol
LogP6.65
Rot. Bonds4

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

3-(1-benzylpiperidin-2-yl)-1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (PubChem CID 4693184) has the molecular formula C25H28Cl2N4 and a molecular weight of 455.43 g/mol. Its IUPAC name is 3-(1-benzylpiperidin-2-yl)-1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name3-(1-benzylpiperidin-2-yl)-1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
PubChem CID4693184
Molecular FormulaC25H28Cl2N4
Molecular Weight455.43 g/mol
Exact Mass454.17
IUPAC Name3-(1-benzylpiperidin-2-yl)-1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESClc1ccc(-n2nc(C3CCCCN3Cc3ccccc3)c3c2NCCCC3)c(Cl)c1
InChIInChI=1S/C25H28Cl2N4/c26-19-12-13-22(21(27)16-19)31-25-20(10-4-6-14-28-25)24(29-31)23-11-5-7-15-30(23)17-18-8-2-1-3-9-18/h1-3,8-9,12-13,16,23,28H,4-7,10-11,14-15,17H2
InChIKeyJPMCRPDJNYVWOY-UHFFFAOYSA-N
XLogP6.65
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.43
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(1-benzylpiperidin-2-yl)-1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-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

Related Compounds

3-(1-benzylpiperidin-2-yl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4213852
3-(1-benzylpiperidin-2-yl)-1-(2,5-dimethylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3552578
3-cyclohexyl-1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4312127
1-(2,4-dichlorophenyl)-3-(1-methylpiperidin-2-yl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4301757
1-(4-chloro-2-methylphenyl)-3-(1-ethylpiperidin-2-yl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 5173174
1-(2,5-dichlorophenyl)-3-(1-methylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4545737
1-(3-chlorophenyl)-3-(1-ethylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3979215
3-(1-benzylpiperidin-2-yl)-1-ethyl-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3613335
3-(1-benzylpiperidin-3-yl)-1-(4-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3949564
1-(2-ethylphenyl)-3-(1-methylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4235028
3-(1-benzylpiperidin-4-yl)-1-(3,5-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4538093
1-(2,4-dichlorophenyl)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3519301

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylpiperidin-2-yl)-1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The IUPAC name of 3-(1-benzylpiperidin-2-yl)-1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (CID 4693184) is 3-(1-benzylpiperidin-2-yl)-1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.
What is the SMILES notation for 3-(1-benzylpiperidin-2-yl)-1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The canonical SMILES for 3-(1-benzylpiperidin-2-yl)-1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is Clc1ccc(-n2nc(C3CCCCN3Cc3ccccc3)c3c2NCCCC3)c(Cl)c1.
What is the InChIKey of 3-(1-benzylpiperidin-2-yl)-1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The InChIKey is JPMCRPDJNYVWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N4/c26-19-12-13-22(21(27)16-19)31-25-20(10-4-6-14-28-25)24(29-31)23-11-5-7-15-30(23)17-18-8-2-1-3-9-18/h1-3,8-9,12-13,16,23,28H,4-7,10-11,14-15,17H2.
What are the key properties of 3-(1-benzylpiperidin-2-yl)-1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
3-(1-benzylpiperidin-2-yl)-1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine has a molecular weight of 455.43 g/mol, XLogP of 6.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylpiperidin-2-yl)-1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is sourced from PubChem (CID 4693184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).