4,8-dimethyl-2-(oxolan-3-ylmethyl)-4,5,6,8,9,10-hexahydropyrazolo[1,5-a]azonin-7-one;ethane

C21H38N2O2 — CID 142375325

IUPAC4,8-dimethyl-2-(oxolan-3-ylmethyl)-4,5,6,8,9,10-hexahydropyrazolo[1,5-a]azonin-7-one;ethane
SMILESCC.CC.CC1CCn2nc(CC3CCOC3)cc2C(C)CCC1=O
InChIInChI=1S/C17H26N2O2.2C2H6/c1-12-3-4-17(20)13(2)5-7-19-16(12)10-15(18-19)9-14-6-8-21-11-14;2*1-2/h10,12-14H,3-9,11H2,1-2H3;2*1-2H3
InChIKeyKWJULKWXQCSIJI-UHFFFAOYSA-N
MW350.55 g/mol
LogP5.01
Rot. Bonds2

About 4,8-dimethyl-2-(oxolan-3-ylmethyl)-4,5,6,8,9,10-hexahydropyrazolo[1,5-a]azonin-7-one;ethane

4,8-dimethyl-2-(oxolan-3-ylmethyl)-4,5,6,8,9,10-hexahydropyrazolo[1,5-a]azonin-7-one;ethane (PubChem CID 142375325) has the molecular formula C21H38N2O2 and a molecular weight of 350.55 g/mol. Its IUPAC name is 4,8-dimethyl-2-(oxolan-3-ylmethyl)-4,5,6,8,9,10-hexahydropyrazolo[1,5-a]azonin-7-one;ethane.

Molecular Properties

Compound Name4,8-dimethyl-2-(oxolan-3-ylmethyl)-4,5,6,8,9,10-hexahydropyrazolo[1,5-a]azonin-7-one;ethane
PubChem CID142375325
Molecular FormulaC21H38N2O2
Molecular Weight350.55 g/mol
Exact Mass350.29
IUPAC Name4,8-dimethyl-2-(oxolan-3-ylmethyl)-4,5,6,8,9,10-hexahydropyrazolo[1,5-a]azonin-7-one;ethane
SMILESCC.CC.CC1CCn2nc(CC3CCOC3)cc2C(C)CCC1=O
InChIInChI=1S/C17H26N2O2.2C2H6/c1-12-3-4-17(20)13(2)5-7-19-16(12)10-15(18-19)9-14-6-8-21-11-14;2*1-2/h10,12-14H,3-9,11H2,1-2H3;2*1-2H3
InChIKeyKWJULKWXQCSIJI-UHFFFAOYSA-N
XLogP5.01
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.55
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4,8-dimethyl-2-(oxolan-3-ylmethyl)-4,5,6,8,9,10-hexahydropyrazolo[1,5-a]azonin-7-one;ethane with MolForge

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Related Compounds

2-[(1,5-Dipentylpyrazol-3-yl)methyl]heptanoic acid
CID 69230895
3-[3-Ethyl-5-(oxolan-3-yl)pyrazol-1-yl]cyclobutan-1-one
CID 123200227
3-Amino-1-[5-methyl-3-(oxolan-3-ylmethyl)pyrazol-1-yl]heptan-4-one
CID 135136122
3-Methyl-1-[5-methyl-3-(oxolan-3-ylmethyl)pyrazol-1-yl]heptan-4-one
CID 135136204
1-[5-Methyl-3-(oxolan-3-ylmethyl)pyrazol-1-yl]heptan-4-one
CID 135136214
Ethane;4-methyl-2-(oxolan-3-ylmethyl)-4,5,6,8,9,10-hexahydropyrazolo[1,5-a]azonin-7-one
CID 142375304
3-Amino-1-[5-methyl-3-(oxolan-3-ylmethyl)pyrazol-1-yl]heptan-4-one;ethane
CID 142375371
5-[2-[5-[2-(3,4-dihydro-2H-pyran-6-yl)propyl]-1-methylpyrazol-3-yl]propyl]-2-propan-2-ylcyclopent-2-en-1-one
CID 155242886
1-(1-Methyl-3-pentylpyrazol-5-yl)-3-(oxolan-3-yl)propan-1-one
CID 162205786
5-(2-Ethyl-5-methylpyrazol-3-yl)-4-methylpentan-2-one
CID 65864941
5-(1,3-Diethylpyrazol-5-yl)-4-methylpentan-2-one
CID 65864942
3-[(2-Ethyl-5-methylpyrazol-3-yl)methyl]cyclopentan-1-one
CID 65865763

Frequently Asked Questions

What is the IUPAC name of 4,8-dimethyl-2-(oxolan-3-ylmethyl)-4,5,6,8,9,10-hexahydropyrazolo[1,5-a]azonin-7-one;ethane?
The IUPAC name of 4,8-dimethyl-2-(oxolan-3-ylmethyl)-4,5,6,8,9,10-hexahydropyrazolo[1,5-a]azonin-7-one;ethane (CID 142375325) is 4,8-dimethyl-2-(oxolan-3-ylmethyl)-4,5,6,8,9,10-hexahydropyrazolo[1,5-a]azonin-7-one;ethane.
What is the SMILES notation for 4,8-dimethyl-2-(oxolan-3-ylmethyl)-4,5,6,8,9,10-hexahydropyrazolo[1,5-a]azonin-7-one;ethane?
The canonical SMILES for 4,8-dimethyl-2-(oxolan-3-ylmethyl)-4,5,6,8,9,10-hexahydropyrazolo[1,5-a]azonin-7-one;ethane is CC.CC.CC1CCn2nc(CC3CCOC3)cc2C(C)CCC1=O.
What is the InChIKey of 4,8-dimethyl-2-(oxolan-3-ylmethyl)-4,5,6,8,9,10-hexahydropyrazolo[1,5-a]azonin-7-one;ethane?
The InChIKey is KWJULKWXQCSIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2.2C2H6/c1-12-3-4-17(20)13(2)5-7-19-16(12)10-15(18-19)9-14-6-8-21-11-14;2*1-2/h10,12-14H,3-9,11H2,1-2H3;2*1-2H3.
What are the key properties of 4,8-dimethyl-2-(oxolan-3-ylmethyl)-4,5,6,8,9,10-hexahydropyrazolo[1,5-a]azonin-7-one;ethane?
4,8-dimethyl-2-(oxolan-3-ylmethyl)-4,5,6,8,9,10-hexahydropyrazolo[1,5-a]azonin-7-one;ethane has a molecular weight of 350.55 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dimethyl-2-(oxolan-3-ylmethyl)-4,5,6,8,9,10-hexahydropyrazolo[1,5-a]azonin-7-one;ethane is sourced from PubChem (CID 142375325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).