3-(1-methylpiperidin-3-yl)-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine

C13H22N4 — CID 3430854

IUPAC3-(1-methylpiperidin-3-yl)-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine
SMILESCN1CCCC(c2[nH]nc3c2CCCCN3)C1
InChIInChI=1S/C13H22N4/c1-17-8-4-5-10(9-17)12-11-6-2-3-7-14-13(11)16-15-12/h10H,2-9H2,1H3,(H2,14,15,16)
InChIKeyKKSHIJROSMQDAQ-UHFFFAOYSA-N
MW234.35 g/mol
LogP1.97
Rot. Bonds1

About 3-(1-methylpiperidin-3-yl)-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine

3-(1-methylpiperidin-3-yl)-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine (PubChem CID 3430854) has the molecular formula C13H22N4 and a molecular weight of 234.35 g/mol. Its IUPAC name is 3-(1-methylpiperidin-3-yl)-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name3-(1-methylpiperidin-3-yl)-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine
PubChem CID3430854
Molecular FormulaC13H22N4
Molecular Weight234.35 g/mol
Exact Mass234.18
IUPAC Name3-(1-methylpiperidin-3-yl)-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine
SMILESCN1CCCC(c2[nH]nc3c2CCCCN3)C1
InChIInChI=1S/C13H22N4/c1-17-8-4-5-10(9-17)12-11-6-2-3-7-14-13(11)16-15-12/h10H,2-9H2,1H3,(H2,14,15,16)
InChIKeyKKSHIJROSMQDAQ-UHFFFAOYSA-N
XLogP1.97
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpiperidin-3-yl)-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine?
The IUPAC name of 3-(1-methylpiperidin-3-yl)-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine (CID 3430854) is 3-(1-methylpiperidin-3-yl)-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine.
What is the SMILES notation for 3-(1-methylpiperidin-3-yl)-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine?
The canonical SMILES for 3-(1-methylpiperidin-3-yl)-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine is CN1CCCC(c2[nH]nc3c2CCCCN3)C1.
What is the InChIKey of 3-(1-methylpiperidin-3-yl)-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine?
The InChIKey is KKSHIJROSMQDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4/c1-17-8-4-5-10(9-17)12-11-6-2-3-7-14-13(11)16-15-12/h10H,2-9H2,1H3,(H2,14,15,16).
What are the key properties of 3-(1-methylpiperidin-3-yl)-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine?
3-(1-methylpiperidin-3-yl)-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine has a molecular weight of 234.35 g/mol, XLogP of 1.97, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpiperidin-3-yl)-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine is sourced from PubChem (CID 3430854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).