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

C20H27N5O — CID 4218042

IUPAC3-(1-benzylpiperidin-3-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carboxamide
SMILESNC(=O)n1nc(C2CCCN(Cc3ccccc3)C2)c2c1NCCCC2
InChIInChI=1S/C20H27N5O/c21-20(26)25-19-17(10-4-5-11-22-19)18(23-25)16-9-6-12-24(14-16)13-15-7-2-1-3-8-15/h1-3,7-8,16,22H,4-6,9-14H2,(H2,21,26)
InChIKeyQQRIGZZWQUBXEV-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.94
Rot. Bonds3

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

3-(1-benzylpiperidin-3-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carboxamide (PubChem CID 4218042) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is 3-(1-benzylpiperidin-3-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carboxamide.

Molecular Properties

Compound Name3-(1-benzylpiperidin-3-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carboxamide
PubChem CID4218042
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name3-(1-benzylpiperidin-3-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carboxamide
SMILESNC(=O)n1nc(C2CCCN(Cc3ccccc3)C2)c2c1NCCCC2
InChIInChI=1S/C20H27N5O/c21-20(26)25-19-17(10-4-5-11-22-19)18(23-25)16-9-6-12-24(14-16)13-15-7-2-1-3-8-15/h1-3,7-8,16,22H,4-6,9-14H2,(H2,21,26)
InChIKeyQQRIGZZWQUBXEV-UHFFFAOYSA-N
XLogP2.94
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(1-benzylpiperidin-3-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carboxamide 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-3-yl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole-1-carboxamide
CID 4286651
3-(1-benzylpiperidin-3-yl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole-1-carbothioamide
CID 3492137
3-cyclopentyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carboxamide
CID 3984065
3-(1-benzylpiperidin-3-yl)-1-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 5163158
3-(1-benzylpiperidin-3-yl)-1-(4-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3949564
3-(1-benzylpiperidin-4-yl)-1-(3,5-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4538093
3-(1-benzylpiperidin-3-yl)-1-(2-methyl-5-nitrophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3574771
3-[3-[(3S)-1-benzylpiperidin-3-yl]pyrazin-2-yl]benzamide
CID 95818592
(1-benzylpiperidin-3-yl)-pyridin-4-ylmethanone
CID 142430235
1-(2-chlorophenyl)-3-(1-ethylpiperidin-3-yl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3658037
(1-benzylpiperidin-3-yl)-piperazin-1-ylmethanone
CID 119915515
N-[[(3S)-1-benzylpiperidin-3-yl]methyl]-2-chloro-N-cyclopropylacetamide
CID 96553005

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylpiperidin-3-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carboxamide?
The IUPAC name of 3-(1-benzylpiperidin-3-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carboxamide (CID 4218042) is 3-(1-benzylpiperidin-3-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carboxamide.
What is the SMILES notation for 3-(1-benzylpiperidin-3-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carboxamide?
The canonical SMILES for 3-(1-benzylpiperidin-3-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carboxamide is NC(=O)n1nc(C2CCCN(Cc3ccccc3)C2)c2c1NCCCC2.
What is the InChIKey of 3-(1-benzylpiperidin-3-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carboxamide?
The InChIKey is QQRIGZZWQUBXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O/c21-20(26)25-19-17(10-4-5-11-22-19)18(23-25)16-9-6-12-24(14-16)13-15-7-2-1-3-8-15/h1-3,7-8,16,22H,4-6,9-14H2,(H2,21,26).
What are the key properties of 3-(1-benzylpiperidin-3-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carboxamide?
3-(1-benzylpiperidin-3-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carboxamide has a molecular weight of 353.47 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylpiperidin-3-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carboxamide is sourced from PubChem (CID 4218042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).