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

C17H29N3O — CID 81107911

IUPAC2-[(1-butan-2-ylpyrazol-3-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCCC(C)n1ccc(CN2CCC3(O)CCCCC3C2)n1
InChIInChI=1S/C17H29N3O/c1-3-14(2)20-10-7-16(18-20)13-19-11-9-17(21)8-5-4-6-15(17)12-19/h7,10,14-15,21H,3-6,8-9,11-13H2,1-2H3
InChIKeyRPMNXYCXTOOFPD-UHFFFAOYSA-N
MW291.44 g/mol
LogP2.98
Rot. Bonds4

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

2-[(1-butan-2-ylpyrazol-3-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 81107911) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is 2-[(1-butan-2-ylpyrazol-3-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-[(1-butan-2-ylpyrazol-3-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID81107911
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name2-[(1-butan-2-ylpyrazol-3-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCCC(C)n1ccc(CN2CCC3(O)CCCCC3C2)n1
InChIInChI=1S/C17H29N3O/c1-3-14(2)20-10-7-16(18-20)13-19-11-9-17(21)8-5-4-6-15(17)12-19/h7,10,14-15,21H,3-6,8-9,11-13H2,1-2H3
InChIKeyRPMNXYCXTOOFPD-UHFFFAOYSA-N
XLogP2.98
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-butan-2-ylpyrazol-3-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-[(1-butan-2-ylpyrazol-3-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 81107911) is 2-[(1-butan-2-ylpyrazol-3-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-[(1-butan-2-ylpyrazol-3-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-[(1-butan-2-ylpyrazol-3-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is CCC(C)n1ccc(CN2CCC3(O)CCCCC3C2)n1.
What is the InChIKey of 2-[(1-butan-2-ylpyrazol-3-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is RPMNXYCXTOOFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O/c1-3-14(2)20-10-7-16(18-20)13-19-11-9-17(21)8-5-4-6-15(17)12-19/h7,10,14-15,21H,3-6,8-9,11-13H2,1-2H3.
What are the key properties of 2-[(1-butan-2-ylpyrazol-3-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-[(1-butan-2-ylpyrazol-3-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 291.44 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-butan-2-ylpyrazol-3-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 81107911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).