2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C16H25N3O — CID 46960640

IUPAC2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESC=Cn1ncc(CN2CCC3(O)CCCCC3C2)c1C
InChIInChI=1S/C16H25N3O/c1-3-19-13(2)14(10-17-19)11-18-9-8-16(20)7-5-4-6-15(16)12-18/h3,10,15,20H,1,4-9,11-12H2,2H3
InChIKeyXKJBIGFPYFIZLS-UHFFFAOYSA-N
MW275.40 g/mol
LogP2.42
Rot. Bonds3

About 2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 46960640) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID46960640
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESC=Cn1ncc(CN2CCC3(O)CCCCC3C2)c1C
InChIInChI=1S/C16H25N3O/c1-3-19-13(2)14(10-17-19)11-18-9-8-16(20)7-5-4-6-15(16)12-18/h3,10,15,20H,1,4-9,11-12H2,2H3
InChIKeyXKJBIGFPYFIZLS-UHFFFAOYSA-N
XLogP2.42
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 46960640) is 2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is C=Cn1ncc(CN2CCC3(O)CCCCC3C2)c1C.
What is the InChIKey of 2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is XKJBIGFPYFIZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-3-19-13(2)14(10-17-19)11-18-9-8-16(20)7-5-4-6-15(16)12-18/h3,10,15,20H,1,4-9,11-12H2,2H3.
What are the key properties of 2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 275.40 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 46960640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).