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

C14H21N3O — CID 51220232

IUPAC3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2CCC3CCCCC3C2)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
InChIKeyJSBKKIAMBYPNQL-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.07
Rot. Bonds1

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

3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(1-methylpyrazol-4-yl)methanone (PubChem CID 51220232) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(1-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(1-methylpyrazol-4-yl)methanone
PubChem CID51220232
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2CCC3CCCCC3C2)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
InChIKeyJSBKKIAMBYPNQL-UHFFFAOYSA-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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Related Compounds

[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[3-(1-methylpyrazol-4-yl)phenyl]methanone
CID 119072767
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl-(1-methylpyrazol-4-yl)methanone
CID 74881679
N,N-dimethyl-4-[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]piperidine-1-sulfonamide
CID 155500318
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(1-methylpyrazol-4-yl)methanone
CID 42919961
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-methylpyrazol-4-yl)methanone
CID 43596244
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(1-methylpyrazol-4-yl)methanone
CID 128954239
[3-(dimethylamino)piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 141277119
(3S)-N-methyl-1-(1-methylpyrazole-4-carbonyl)pyrrolidine-3-carboxamide
CID 95839704
(3-hydroxyazetidin-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 63105085
[3-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 110224446
[4-(1-hydroxyethyl)piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 113238255
(3-aminoazetidin-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 63755993

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(1-methylpyrazol-4-yl)methanone?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(1-methylpyrazol-4-yl)methanone (CID 51220232) is 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(1-methylpyrazol-4-yl)methanone.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(1-methylpyrazol-4-yl)methanone?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(1-methylpyrazol-4-yl)methanone is Cn1cc(C(=O)N2CCC3CCCCC3C2)cn1.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(1-methylpyrazol-4-yl)methanone?
The InChIKey is JSBKKIAMBYPNQL-UHFFFAOYSA-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.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(1-methylpyrazol-4-yl)methanone?
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 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(1-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 51220232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).