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

C19H23N3O — CID 9462299

IUPAC[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-pyrazol-1-ylphenyl)methanone
SMILESO=C(c1ccc(-n2cccn2)cc1)N1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C19H23N3O/c23-19(21-13-10-15-4-1-2-5-17(15)14-21)16-6-8-18(9-7-16)22-12-3-11-20-22/h3,6-9,11-12,15,17H,1-2,4-5,10,13-14H2/t15-,17+/m0/s1
InChIKeyCOWOELBGZXKGSO-DOTOQJQBSA-N
MW309.41 g/mol
LogP3.52
Rot. Bonds2

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

[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-pyrazol-1-ylphenyl)methanone (PubChem CID 9462299) has the molecular formula C19H23N3O and a molecular weight of 309.41 g/mol. Its IUPAC name is [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-pyrazol-1-ylphenyl)methanone.

Molecular Properties

Compound Name[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-pyrazol-1-ylphenyl)methanone
PubChem CID9462299
Molecular FormulaC19H23N3O
Molecular Weight309.41 g/mol
Exact Mass309.18
IUPAC Name[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-pyrazol-1-ylphenyl)methanone
SMILESO=C(c1ccc(-n2cccn2)cc1)N1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C19H23N3O/c23-19(21-13-10-15-4-1-2-5-17(15)14-21)16-6-8-18(9-7-16)22-12-3-11-20-22/h3,6-9,11-12,15,17H,1-2,4-5,10,13-14H2/t15-,17+/m0/s1
InChIKeyCOWOELBGZXKGSO-DOTOQJQBSA-N
XLogP3.52
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Launch Full Analysis

Related Compounds

(4-hydroxy-3-methylpiperidin-1-yl)-(4-pyrazol-1-ylphenyl)methanone
CID 114680189
1-(4-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid
CID 63005917
(3-hydroxyazetidin-1-yl)-(4-pyrazol-1-ylphenyl)methanone
CID 55176659
(4-pyrazol-1-ylphenyl)-(3-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 67389917
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-pyrazol-1-yl-3-pyridinyl)methanone
CID 95584354
N-methyl-1-(4-pyrazol-1-ylbenzoyl)piperidine-4-carboxamide
CID 43064091
[2-(hydroxymethyl)piperidin-1-yl]-(4-pyrazol-1-ylphenyl)methanone
CID 43421347
1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrolidin-2-one
CID 9296296
piperazin-1-yl-(4-pyrazol-1-ylphenyl)methanone;hydrochloride
CID 119401221
[2-(aminomethyl)piperidin-1-yl]-(4-pyrazol-1-ylphenyl)methanone
CID 119467259
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-(benzimidazol-1-yl)phenyl]methanone
CID 40716447
(4-amino-3,3-dimethylpiperidin-1-yl)-(4-pyrazol-1-ylphenyl)methanone;hydrochloride
CID 120820264

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-pyrazol-1-ylphenyl)methanone?
The IUPAC name of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-pyrazol-1-ylphenyl)methanone (CID 9462299) is [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-pyrazol-1-ylphenyl)methanone.
What is the SMILES notation for [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-pyrazol-1-ylphenyl)methanone?
The canonical SMILES for [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-pyrazol-1-ylphenyl)methanone is O=C(c1ccc(-n2cccn2)cc1)N1CC[C@@H]2CCCC[C@@H]2C1.
What is the InChIKey of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-pyrazol-1-ylphenyl)methanone?
The InChIKey is COWOELBGZXKGSO-DOTOQJQBSA-N. The full InChI is InChI=1S/C19H23N3O/c23-19(21-13-10-15-4-1-2-5-17(15)14-21)16-6-8-18(9-7-16)22-12-3-11-20-22/h3,6-9,11-12,15,17H,1-2,4-5,10,13-14H2/t15-,17+/m0/s1.
What are the key properties of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-pyrazol-1-ylphenyl)methanone?
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-pyrazol-1-ylphenyl)methanone has a molecular weight of 309.41 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-pyrazol-1-ylphenyl)methanone is sourced from PubChem (CID 9462299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).