3-tert-butyl-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine

C11H19N3 — CID 3419069

IUPAC3-tert-butyl-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine
SMILESCC(C)(C)c1[nH]nc2c1CCCCN2
InChIInChI=1S/C11H19N3/c1-11(2,3)9-8-6-4-5-7-12-10(8)14-13-9/h4-7H2,1-3H3,(H2,12,13,14)
InChIKeyHSKXMCRPIOULHM-UHFFFAOYSA-N
MW193.29 g/mol
LogP2.46
Rot. Bonds

About 3-tert-butyl-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine

3-tert-butyl-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine (PubChem CID 3419069) has the molecular formula C11H19N3 and a molecular weight of 193.29 g/mol. Its IUPAC name is 3-tert-butyl-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name3-tert-butyl-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine
PubChem CID3419069
Molecular FormulaC11H19N3
Molecular Weight193.29 g/mol
Exact Mass193.16
IUPAC Name3-tert-butyl-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine
SMILESCC(C)(C)c1[nH]nc2c1CCCCN2
InChIInChI=1S/C11H19N3/c1-11(2,3)9-8-6-4-5-7-12-10(8)14-13-9/h4-7H2,1-3H3,(H2,12,13,14)
InChIKeyHSKXMCRPIOULHM-UHFFFAOYSA-N
XLogP2.46
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(chloromethyl)-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]pyridine
CID 165457989
3-(1-methylpiperidin-3-yl)-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine
CID 3430854
3-thiophen-3-yl-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine
CID 4666902
4-tert-butyl-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidin-2-one
CID 3930641
3-naphthalen-2-yl-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine
CID 3481970
3-[(2-fluorophenyl)methyl]-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine
CID 4007670
3-(5-bromo-3-pyridinyl)-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine
CID 3526680
3-(oxan-4-yl)-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]pyridine;hydrochloride
CID 171323002
2-(2,3,4,5-tetrahydro-1H-1-benzazepin-6-yl)propan-2-ol
CID 84673552
2,4-dimethyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-ol
CID 51039714
3-(1-benzylpiperidin-2-yl)-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine
CID 3960673
6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepine
CID 18948533

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine?
The IUPAC name of 3-tert-butyl-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine (CID 3419069) is 3-tert-butyl-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine.
What is the SMILES notation for 3-tert-butyl-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine?
The canonical SMILES for 3-tert-butyl-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine is CC(C)(C)c1[nH]nc2c1CCCCN2.
What is the InChIKey of 3-tert-butyl-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine?
The InChIKey is HSKXMCRPIOULHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3/c1-11(2,3)9-8-6-4-5-7-12-10(8)14-13-9/h4-7H2,1-3H3,(H2,12,13,14).
What are the key properties of 3-tert-butyl-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine?
3-tert-butyl-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine has a molecular weight of 193.29 g/mol, XLogP of 2.46, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine is sourced from PubChem (CID 3419069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).