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

C25H29ClN4 — CID 5163158

IUPAC3-(1-benzylpiperidin-3-yl)-1-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESClc1cccc(-n2nc(C3CCCN(Cc4ccccc4)C3)c3c2NCCCC3)c1
InChIInChI=1S/C25H29ClN4/c26-21-11-6-12-22(16-21)30-25-23(13-4-5-14-27-25)24(28-30)20-10-7-15-29(18-20)17-19-8-2-1-3-9-19/h1-3,6,8-9,11-12,16,20,27H,4-5,7,10,13-15,17-18H2
InChIKeyYSDXEMOFAZLHPI-UHFFFAOYSA-N
MW420.99 g/mol
LogP5.65
Rot. Bonds4

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

3-(1-benzylpiperidin-3-yl)-1-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (PubChem CID 5163158) has the molecular formula C25H29ClN4 and a molecular weight of 420.99 g/mol. Its IUPAC name is 3-(1-benzylpiperidin-3-yl)-1-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name3-(1-benzylpiperidin-3-yl)-1-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
PubChem CID5163158
Molecular FormulaC25H29ClN4
Molecular Weight420.99 g/mol
Exact Mass420.21
IUPAC Name3-(1-benzylpiperidin-3-yl)-1-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESClc1cccc(-n2nc(C3CCCN(Cc4ccccc4)C3)c3c2NCCCC3)c1
InChIInChI=1S/C25H29ClN4/c26-21-11-6-12-22(16-21)30-25-23(13-4-5-14-27-25)24(28-30)20-10-7-15-29(18-20)17-19-8-2-1-3-9-19/h1-3,6,8-9,11-12,16,20,27H,4-5,7,10,13-15,17-18H2
InChIKeyYSDXEMOFAZLHPI-UHFFFAOYSA-N
XLogP5.65
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.99
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylpiperidin-3-yl)-1-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The IUPAC name of 3-(1-benzylpiperidin-3-yl)-1-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (CID 5163158) is 3-(1-benzylpiperidin-3-yl)-1-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.
What is the SMILES notation for 3-(1-benzylpiperidin-3-yl)-1-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The canonical SMILES for 3-(1-benzylpiperidin-3-yl)-1-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is Clc1cccc(-n2nc(C3CCCN(Cc4ccccc4)C3)c3c2NCCCC3)c1.
What is the InChIKey of 3-(1-benzylpiperidin-3-yl)-1-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The InChIKey is YSDXEMOFAZLHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4/c26-21-11-6-12-22(16-21)30-25-23(13-4-5-14-27-25)24(28-30)20-10-7-15-29(18-20)17-19-8-2-1-3-9-19/h1-3,6,8-9,11-12,16,20,27H,4-5,7,10,13-15,17-18H2.
What are the key properties of 3-(1-benzylpiperidin-3-yl)-1-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
3-(1-benzylpiperidin-3-yl)-1-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine has a molecular weight of 420.99 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylpiperidin-3-yl)-1-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is sourced from PubChem (CID 5163158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).