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

C15H25N3O — CID 81115024

IUPAC2-[(1-ethylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCCn1cc(CN2CCC3(O)CCCCC3C2)cn1
InChIInChI=1S/C15H25N3O/c1-2-18-11-13(9-16-18)10-17-8-7-15(19)6-4-3-5-14(15)12-17/h9,11,14,19H,2-8,10,12H2,1H3
InChIKeyRXSUBRVQQRZRLE-UHFFFAOYSA-N
MW263.38 g/mol
LogP2.03
Rot. Bonds3

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

2-[(1-ethylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 81115024) has the molecular formula C15H25N3O and a molecular weight of 263.38 g/mol. Its IUPAC name is 2-[(1-ethylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-[(1-ethylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID81115024
Molecular FormulaC15H25N3O
Molecular Weight263.38 g/mol
Exact Mass263.20
IUPAC Name2-[(1-ethylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCCn1cc(CN2CCC3(O)CCCCC3C2)cn1
InChIInChI=1S/C15H25N3O/c1-2-18-11-13(9-16-18)10-17-8-7-15(19)6-4-3-5-14(15)12-17/h9,11,14,19H,2-8,10,12H2,1H3
InChIKeyRXSUBRVQQRZRLE-UHFFFAOYSA-N
XLogP2.03
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-[(1-ethylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 81115024) is 2-[(1-ethylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-[(1-ethylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-[(1-ethylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is CCn1cc(CN2CCC3(O)CCCCC3C2)cn1.
What is the InChIKey of 2-[(1-ethylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is RXSUBRVQQRZRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O/c1-2-18-11-13(9-16-18)10-17-8-7-15(19)6-4-3-5-14(15)12-17/h9,11,14,19H,2-8,10,12H2,1H3.
What are the key properties of 2-[(1-ethylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-[(1-ethylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 263.38 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 81115024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).