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

C25H28Cl2N4 — CID 4538093

IUPAC3-(1-benzylpiperidin-4-yl)-1-(3,5-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESClc1cc(Cl)cc(-n2nc(C3CCN(Cc4ccccc4)CC3)c3c2NCCCC3)c1
InChIInChI=1S/C25H28Cl2N4/c26-20-14-21(27)16-22(15-20)31-25-23(8-4-5-11-28-25)24(29-31)19-9-12-30(13-10-19)17-18-6-2-1-3-7-18/h1-3,6-7,14-16,19,28H,4-5,8-13,17H2
InChIKeyCQGQVMNTYRYQSB-UHFFFAOYSA-N
MW455.43 g/mol
LogP6.31
Rot. Bonds4

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

3-(1-benzylpiperidin-4-yl)-1-(3,5-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (PubChem CID 4538093) has the molecular formula C25H28Cl2N4 and a molecular weight of 455.43 g/mol. Its IUPAC name is 3-(1-benzylpiperidin-4-yl)-1-(3,5-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name3-(1-benzylpiperidin-4-yl)-1-(3,5-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
PubChem CID4538093
Molecular FormulaC25H28Cl2N4
Molecular Weight455.43 g/mol
Exact Mass454.17
IUPAC Name3-(1-benzylpiperidin-4-yl)-1-(3,5-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESClc1cc(Cl)cc(-n2nc(C3CCN(Cc4ccccc4)CC3)c3c2NCCCC3)c1
InChIInChI=1S/C25H28Cl2N4/c26-20-14-21(27)16-22(15-20)31-25-23(8-4-5-11-28-25)24(29-31)19-9-12-30(13-10-19)17-18-6-2-1-3-7-18/h1-3,6-7,14-16,19,28H,4-5,8-13,17H2
InChIKeyCQGQVMNTYRYQSB-UHFFFAOYSA-N
XLogP6.31
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 ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-benzylpiperidin-3-yl)-1-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 5163158
3-(1-benzylpiperidin-4-yl)-1-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3907025
3-(1-benzylpiperidin-4-yl)-1-(4-ethylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 5029409
3-(1-benzylpiperidin-4-yl)-1-(3-bromophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3915469
3-(1-benzylpiperidin-4-yl)-1-(3-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4268494
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-3-yl)-1-(4-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3949564
1-(2-ethylphenyl)-3-(1-methylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3897169
3-(1-benzylpiperidin-3-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carboxamide
CID 4218042
1-(5-chloro-2-methoxyphenyl)-3-(1-ethylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4651494
1-(4-chlorophenyl)-3-(1-ethylpiperidin-4-yl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4018339
3-(1-benzylpiperidin-2-yl)-1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4693184

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylpiperidin-4-yl)-1-(3,5-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The IUPAC name of 3-(1-benzylpiperidin-4-yl)-1-(3,5-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (CID 4538093) is 3-(1-benzylpiperidin-4-yl)-1-(3,5-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.
What is the SMILES notation for 3-(1-benzylpiperidin-4-yl)-1-(3,5-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The canonical SMILES for 3-(1-benzylpiperidin-4-yl)-1-(3,5-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is Clc1cc(Cl)cc(-n2nc(C3CCN(Cc4ccccc4)CC3)c3c2NCCCC3)c1.
What is the InChIKey of 3-(1-benzylpiperidin-4-yl)-1-(3,5-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The InChIKey is CQGQVMNTYRYQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N4/c26-20-14-21(27)16-22(15-20)31-25-23(8-4-5-11-28-25)24(29-31)19-9-12-30(13-10-19)17-18-6-2-1-3-7-18/h1-3,6-7,14-16,19,28H,4-5,8-13,17H2.
What are the key properties of 3-(1-benzylpiperidin-4-yl)-1-(3,5-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
3-(1-benzylpiperidin-4-yl)-1-(3,5-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine has a molecular weight of 455.43 g/mol, XLogP of 6.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylpiperidin-4-yl)-1-(3,5-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is sourced from PubChem (CID 4538093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).