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

C16H28N4 — CID 3613647

IUPAC1-ethyl-3-(1-ethylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCCN1CCCCC1c1nn(CC)c2c1CCCCN2
InChIInChI=1S/C16H28N4/c1-3-19-12-8-6-10-14(19)15-13-9-5-7-11-17-16(13)20(4-2)18-15/h14,17H,3-12H2,1-2H3
InChIKeyHEAMJIIDJYBUPX-UHFFFAOYSA-N
MW276.43 g/mol
LogP3.20
Rot. Bonds3

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

1-ethyl-3-(1-ethylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (PubChem CID 3613647) has the molecular formula C16H28N4 and a molecular weight of 276.43 g/mol. Its IUPAC name is 1-ethyl-3-(1-ethylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name1-ethyl-3-(1-ethylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
PubChem CID3613647
Molecular FormulaC16H28N4
Molecular Weight276.43 g/mol
Exact Mass276.23
IUPAC Name1-ethyl-3-(1-ethylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCCN1CCCCC1c1nn(CC)c2c1CCCCN2
InChIInChI=1S/C16H28N4/c1-3-19-12-8-6-10-14(19)15-13-9-5-7-11-17-16(13)20(4-2)18-15/h14,17H,3-12H2,1-2H3
InChIKeyHEAMJIIDJYBUPX-UHFFFAOYSA-N
XLogP3.20
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.43
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(1-ethylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The IUPAC name of 1-ethyl-3-(1-ethylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (CID 3613647) is 1-ethyl-3-(1-ethylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.
What is the SMILES notation for 1-ethyl-3-(1-ethylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The canonical SMILES for 1-ethyl-3-(1-ethylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is CCN1CCCCC1c1nn(CC)c2c1CCCCN2.
What is the InChIKey of 1-ethyl-3-(1-ethylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The InChIKey is HEAMJIIDJYBUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4/c1-3-19-12-8-6-10-14(19)15-13-9-5-7-11-17-16(13)20(4-2)18-15/h14,17H,3-12H2,1-2H3.
What are the key properties of 1-ethyl-3-(1-ethylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
1-ethyl-3-(1-ethylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine has a molecular weight of 276.43 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(1-ethylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is sourced from PubChem (CID 3613647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).