[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-methylpyrazol-4-yl)methanone

C14H21N3O — CID 9225753

IUPAC[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2CC[C@H]3CCCC[C@H]3C2)cn1
InChIInChI=1S/C14H21N3O/c1-16-9-13(8-15-16)14(18)17-7-6-11-4-2-3-5-12(11)10-17/h8-9,11-12H,2-7,10H2,1H3/t11-,12+/m1/s1
InChIKeyJSBKKIAMBYPNQL-NEPJUHHUSA-N
MW247.34 g/mol
LogP2.07
Rot. Bonds1

About [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-methylpyrazol-4-yl)methanone

[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-methylpyrazol-4-yl)methanone (PubChem CID 9225753) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-methylpyrazol-4-yl)methanone
PubChem CID9225753
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2CC[C@H]3CCCC[C@H]3C2)cn1
InChIInChI=1S/C14H21N3O/c1-16-9-13(8-15-16)14(18)17-7-6-11-4-2-3-5-12(11)10-17/h8-9,11-12H,2-7,10H2,1H3/t11-,12+/m1/s1
InChIKeyJSBKKIAMBYPNQL-NEPJUHHUSA-N
XLogP2.07
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-methylpyrazol-4-yl)methanone?
The IUPAC name of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-methylpyrazol-4-yl)methanone (CID 9225753) is [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-methylpyrazol-4-yl)methanone.
What is the SMILES notation for [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-methylpyrazol-4-yl)methanone?
The canonical SMILES for [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-methylpyrazol-4-yl)methanone is Cn1cc(C(=O)N2CC[C@H]3CCCC[C@H]3C2)cn1.
What is the InChIKey of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-methylpyrazol-4-yl)methanone?
The InChIKey is JSBKKIAMBYPNQL-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H21N3O/c1-16-9-13(8-15-16)14(18)17-7-6-11-4-2-3-5-12(11)10-17/h8-9,11-12H,2-7,10H2,1H3/t11-,12+/m1/s1.
What are the key properties of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-methylpyrazol-4-yl)methanone?
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-methylpyrazol-4-yl)methanone has a molecular weight of 247.34 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 9225753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).