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

C17H21N3O2 — CID 43056712

IUPAC3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone
SMILESO=C(c1cc(-c2ccco2)[nH]n1)N1CCC2CCCCC2C1
InChIInChI=1S/C17H21N3O2/c21-17(15-10-14(18-19-15)16-6-3-9-22-16)20-8-7-12-4-1-2-5-13(12)11-20/h3,6,9-10,12-13H,1-2,4-5,7-8,11H2,(H,18,19)
InChIKeyLEBMLFPXQKEWEL-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.32
Rot. Bonds2

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

3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone (PubChem CID 43056712) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone
PubChem CID43056712
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone
SMILESO=C(c1cc(-c2ccco2)[nH]n1)N1CCC2CCCCC2C1
InChIInChI=1S/C17H21N3O2/c21-17(15-10-14(18-19-15)16-6-3-9-22-16)20-8-7-12-4-1-2-5-13(12)11-20/h3,6,9-10,12-13H,1-2,4-5,7-8,11H2,(H,18,19)
InChIKeyLEBMLFPXQKEWEL-UHFFFAOYSA-N
XLogP3.32
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone with MolForge

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Related Compounds

3-azabicyclo[4.1.0]heptan-3-yl-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone
CID 166245024
[(3R,5S)-3,5-dimethylpiperidin-1-yl]-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone
CID 35555894
[5-(furan-2-yl)-1H-pyrazol-3-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995824
[5-(furan-2-yl)-1H-pyrazol-3-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119541109
(3-cyclohexylsulfonylazetidin-1-yl)-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone
CID 90593955
(4-tert-butylazepan-1-yl)-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone
CID 86962168
[5-(furan-2-yl)-1H-pyrazol-3-yl]-morpholin-4-ylmethanone
CID 35554692
4-[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]morpholine-2-carboxylic acid
CID 119239257
[5-(furan-2-yl)-1H-pyrazol-3-yl]-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]methanone
CID 95759149
(2R)-4-[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]morpholine-2-carboxylic acid
CID 129415638
N-[1-[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]piperidin-3-yl]methanesulfonamide
CID 51079185
[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone
CID 121190596

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone (CID 43056712) is 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone is O=C(c1cc(-c2ccco2)[nH]n1)N1CCC2CCCCC2C1.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone?
The InChIKey is LEBMLFPXQKEWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c21-17(15-10-14(18-19-15)16-6-3-9-22-16)20-8-7-12-4-1-2-5-13(12)11-20/h3,6,9-10,12-13H,1-2,4-5,7-8,11H2,(H,18,19).
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone?
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone has a molecular weight of 299.37 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone is sourced from PubChem (CID 43056712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).