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

C18H23N3OS — CID 30836006

IUPAC[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone
SMILESCc1ccc(-c2cc(C(=O)N3CC[C@H]4CCCC[C@@H]4C3)n[nH]2)s1
InChIInChI=1S/C18H23N3OS/c1-12-6-7-17(23-12)15-10-16(20-19-15)18(22)21-9-8-13-4-2-3-5-14(13)11-21/h6-7,10,13-14H,2-5,8-9,11H2,1H3,(H,19,20)/t13-,14-/m1/s1
InChIKeyXFYMKCYYXICNAE-ZIAGYGMSSA-N
MW329.47 g/mol
LogP4.10
Rot. Bonds2

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

[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone (PubChem CID 30836006) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone
PubChem CID30836006
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Name[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone
SMILESCc1ccc(-c2cc(C(=O)N3CC[C@H]4CCCC[C@@H]4C3)n[nH]2)s1
InChIInChI=1S/C18H23N3OS/c1-12-6-7-17(23-12)15-10-16(20-19-15)18(22)21-9-8-13-4-2-3-5-14(13)11-21/h6-7,10,13-14H,2-5,8-9,11H2,1H3,(H,19,20)/t13-,14-/m1/s1
InChIKeyXFYMKCYYXICNAE-ZIAGYGMSSA-N
XLogP4.10
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

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[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
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(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone
CID 70715252

Frequently Asked Questions

What is the IUPAC name of [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone?
The IUPAC name of [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone (CID 30836006) is [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone.
What is the SMILES notation for [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone?
The canonical SMILES for [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone is Cc1ccc(-c2cc(C(=O)N3CC[C@H]4CCCC[C@@H]4C3)n[nH]2)s1.
What is the InChIKey of [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone?
The InChIKey is XFYMKCYYXICNAE-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H23N3OS/c1-12-6-7-17(23-12)15-10-16(20-19-15)18(22)21-9-8-13-4-2-3-5-14(13)11-21/h6-7,10,13-14H,2-5,8-9,11H2,1H3,(H,19,20)/t13-,14-/m1/s1.
What are the key properties of [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone?
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone has a molecular weight of 329.47 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone is sourced from PubChem (CID 30836006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).