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

C22H32N4 — CID 3981333

IUPAC3-(1-methylpiperidin-4-yl)-1-(2-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCC(C)c1ccccc1-n1nc(C2CCN(C)CC2)c2c1NCCCC2
InChIInChI=1S/C22H32N4/c1-16(2)18-8-4-5-10-20(18)26-22-19(9-6-7-13-23-22)21(24-26)17-11-14-25(3)15-12-17/h4-5,8,10,16-17,23H,6-7,9,11-15H2,1-3H3
InChIKeyIGVPBRBCXDJIJU-UHFFFAOYSA-N
MW352.53 g/mol
LogP4.55
Rot. Bonds3

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

3-(1-methylpiperidin-4-yl)-1-(2-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (PubChem CID 3981333) has the molecular formula C22H32N4 and a molecular weight of 352.53 g/mol. Its IUPAC name is 3-(1-methylpiperidin-4-yl)-1-(2-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name3-(1-methylpiperidin-4-yl)-1-(2-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
PubChem CID3981333
Molecular FormulaC22H32N4
Molecular Weight352.53 g/mol
Exact Mass352.26
IUPAC Name3-(1-methylpiperidin-4-yl)-1-(2-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCC(C)c1ccccc1-n1nc(C2CCN(C)CC2)c2c1NCCCC2
InChIInChI=1S/C22H32N4/c1-16(2)18-8-4-5-10-20(18)26-22-19(9-6-7-13-23-22)21(24-26)17-11-14-25(3)15-12-17/h4-5,8,10,16-17,23H,6-7,9,11-15H2,1-3H3
InChIKeyIGVPBRBCXDJIJU-UHFFFAOYSA-N
XLogP4.55
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.53
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(1-methylpiperidin-4-yl)-1-(2-propan-2-ylphenyl)-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

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpiperidin-4-yl)-1-(2-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The IUPAC name of 3-(1-methylpiperidin-4-yl)-1-(2-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (CID 3981333) is 3-(1-methylpiperidin-4-yl)-1-(2-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.
What is the SMILES notation for 3-(1-methylpiperidin-4-yl)-1-(2-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The canonical SMILES for 3-(1-methylpiperidin-4-yl)-1-(2-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is CC(C)c1ccccc1-n1nc(C2CCN(C)CC2)c2c1NCCCC2.
What is the InChIKey of 3-(1-methylpiperidin-4-yl)-1-(2-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The InChIKey is IGVPBRBCXDJIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4/c1-16(2)18-8-4-5-10-20(18)26-22-19(9-6-7-13-23-22)21(24-26)17-11-14-25(3)15-12-17/h4-5,8,10,16-17,23H,6-7,9,11-15H2,1-3H3.
What are the key properties of 3-(1-methylpiperidin-4-yl)-1-(2-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
3-(1-methylpiperidin-4-yl)-1-(2-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine has a molecular weight of 352.53 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpiperidin-4-yl)-1-(2-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is sourced from PubChem (CID 3981333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).