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

C27H34N4 — CID 4213852

IUPAC3-(1-benzylpiperidin-2-yl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCc1ccc(-n2nc(C3CCCCN3Cc3ccccc3)c3c2NCCCC3)cc1C
InChIInChI=1S/C27H34N4/c1-20-14-15-23(18-21(20)2)31-27-24(12-6-8-16-28-27)26(29-31)25-13-7-9-17-30(25)19-22-10-4-3-5-11-22/h3-5,10-11,14-15,18,25,28H,6-9,12-13,16-17,19H2,1-2H3
InChIKeyUZDCGSBBNWASIO-UHFFFAOYSA-N
MW414.60 g/mol
LogP5.96
Rot. Bonds4

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

3-(1-benzylpiperidin-2-yl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (PubChem CID 4213852) has the molecular formula C27H34N4 and a molecular weight of 414.60 g/mol. Its IUPAC name is 3-(1-benzylpiperidin-2-yl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name3-(1-benzylpiperidin-2-yl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
PubChem CID4213852
Molecular FormulaC27H34N4
Molecular Weight414.60 g/mol
Exact Mass414.28
IUPAC Name3-(1-benzylpiperidin-2-yl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCc1ccc(-n2nc(C3CCCCN3Cc3ccccc3)c3c2NCCCC3)cc1C
InChIInChI=1S/C27H34N4/c1-20-14-15-23(18-21(20)2)31-27-24(12-6-8-16-28-27)26(29-31)25-13-7-9-17-30(25)19-22-10-4-3-5-11-22/h3-5,10-11,14-15,18,25,28H,6-9,12-13,16-17,19H2,1-2H3
InChIKeyUZDCGSBBNWASIO-UHFFFAOYSA-N
XLogP5.96
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.60
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-benzylpiperidin-2-yl)-1-(2,5-dimethylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3552578
3-(1-benzylpiperidin-2-yl)-1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4693184
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
1-(4-iodophenyl)-3-(1-methylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4675623
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-(3,5-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4538093
3-(1-benzylpiperidin-3-yl)-1-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 5163158
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-ethylpiperidin-2-yl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4035152
3-(1-benzylpiperidin-2-yl)-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine
CID 3960673
1-(2-ethylphenyl)-3-(1-methylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4235028
2-(1-benzylpiperidin-2-yl)-3-methylpyridine
CID 102539039

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylpiperidin-2-yl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The IUPAC name of 3-(1-benzylpiperidin-2-yl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (CID 4213852) is 3-(1-benzylpiperidin-2-yl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.
What is the SMILES notation for 3-(1-benzylpiperidin-2-yl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The canonical SMILES for 3-(1-benzylpiperidin-2-yl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is Cc1ccc(-n2nc(C3CCCCN3Cc3ccccc3)c3c2NCCCC3)cc1C.
What is the InChIKey of 3-(1-benzylpiperidin-2-yl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The InChIKey is UZDCGSBBNWASIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4/c1-20-14-15-23(18-21(20)2)31-27-24(12-6-8-16-28-27)26(29-31)25-13-7-9-17-30(25)19-22-10-4-3-5-11-22/h3-5,10-11,14-15,18,25,28H,6-9,12-13,16-17,19H2,1-2H3.
What are the key properties of 3-(1-benzylpiperidin-2-yl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
3-(1-benzylpiperidin-2-yl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine has a molecular weight of 414.60 g/mol, XLogP of 5.96, 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-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is sourced from PubChem (CID 4213852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).