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

C16H27N3O — CID 81115565

IUPAC2-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCCn1nc(C)cc1CN1CCC2(O)CCCCC2C1
InChIInChI=1S/C16H27N3O/c1-3-19-15(10-13(2)17-19)12-18-9-8-16(20)7-5-4-6-14(16)11-18/h10,14,20H,3-9,11-12H2,1-2H3
InChIKeyPGVOTVXCBQNSFP-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.34
Rot. Bonds3

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

2-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 81115565) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 2-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID81115565
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name2-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCCn1nc(C)cc1CN1CCC2(O)CCCCC2C1
InChIInChI=1S/C16H27N3O/c1-3-19-15(10-13(2)17-19)12-18-9-8-16(20)7-5-4-6-14(16)11-18/h10,14,20H,3-9,11-12H2,1-2H3
InChIKeyPGVOTVXCBQNSFP-UHFFFAOYSA-N
XLogP2.34
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 81115565) is 2-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is CCn1nc(C)cc1CN1CCC2(O)CCCCC2C1.
What is the InChIKey of 2-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is PGVOTVXCBQNSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-3-19-15(10-13(2)17-19)12-18-9-8-16(20)7-5-4-6-14(16)11-18/h10,14,20H,3-9,11-12H2,1-2H3.
What are the key properties of 2-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 277.41 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 81115565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).