(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(1,5-dimethylpyrazol-4-yl)methanone

C15H23N3O2 — CID 81098083

IUPAC(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(1,5-dimethylpyrazol-4-yl)methanone
SMILESCc1c(C(=O)N2CCC3(O)CCCCC3C2)cnn1C
InChIInChI=1S/C15H23N3O2/c1-11-13(9-16-17(11)2)14(19)18-8-7-15(20)6-4-3-5-12(15)10-18/h9,12,20H,3-8,10H2,1-2H3
InChIKeyNKXJQFGGHNIWLJ-UHFFFAOYSA-N
MW277.37 g/mol
LogP1.50
Rot. Bonds1

About (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(1,5-dimethylpyrazol-4-yl)methanone

(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(1,5-dimethylpyrazol-4-yl)methanone (PubChem CID 81098083) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(1,5-dimethylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(1,5-dimethylpyrazol-4-yl)methanone
PubChem CID81098083
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(1,5-dimethylpyrazol-4-yl)methanone
SMILESCc1c(C(=O)N2CCC3(O)CCCCC3C2)cnn1C
InChIInChI=1S/C15H23N3O2/c1-11-13(9-16-17(11)2)14(19)18-8-7-15(20)6-4-3-5-12(15)10-18/h9,12,20H,3-8,10H2,1-2H3
InChIKeyNKXJQFGGHNIWLJ-UHFFFAOYSA-N
XLogP1.50
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(1,5-dimethylpyrazol-4-yl)methanone?
The IUPAC name of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(1,5-dimethylpyrazol-4-yl)methanone (CID 81098083) is (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(1,5-dimethylpyrazol-4-yl)methanone.
What is the SMILES notation for (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(1,5-dimethylpyrazol-4-yl)methanone?
The canonical SMILES for (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(1,5-dimethylpyrazol-4-yl)methanone is Cc1c(C(=O)N2CCC3(O)CCCCC3C2)cnn1C.
What is the InChIKey of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(1,5-dimethylpyrazol-4-yl)methanone?
The InChIKey is NKXJQFGGHNIWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-11-13(9-16-17(11)2)14(19)18-8-7-15(20)6-4-3-5-12(15)10-18/h9,12,20H,3-8,10H2,1-2H3.
What are the key properties of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(1,5-dimethylpyrazol-4-yl)methanone?
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(1,5-dimethylpyrazol-4-yl)methanone has a molecular weight of 277.37 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(1,5-dimethylpyrazol-4-yl)methanone is sourced from PubChem (CID 81098083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).