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

C27H31N3O2 — CID 25387163

IUPAC[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]methanone
SMILESCOc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)N1CC[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C27H31N3O2/c1-32-25-14-8-7-13-23(25)26-24(19-30(28-26)17-20-9-3-2-4-10-20)27(31)29-16-15-21-11-5-6-12-22(21)18-29/h2-4,7-10,13-14,19,21-22H,5-6,11-12,15-18H2,1H3/t21-,22-/m0/s1
InChIKeyUOQOAZDREOLCDO-VXKWHMMOSA-N
MW429.56 g/mol
LogP5.26
Rot. Bonds5

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

[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]methanone (PubChem CID 25387163) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]methanone
PubChem CID25387163
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC Name[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]methanone
SMILESCOc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)N1CC[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C27H31N3O2/c1-32-25-14-8-7-13-23(25)26-24(19-30(28-26)17-20-9-3-2-4-10-20)27(31)29-16-15-21-11-5-6-12-22(21)18-29/h2-4,7-10,13-14,19,21-22H,5-6,11-12,15-18H2,1H3/t21-,22-/m0/s1
InChIKeyUOQOAZDREOLCDO-VXKWHMMOSA-N
XLogP5.26
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

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1-benzyl-3-(2-methoxyphenyl)-N-[(1S,2R)-2-methylcyclohexyl]pyrazole-4-carboxamide
CID 9273186
3-[(3S)-1-[3-(2-methoxyphenyl)-1-methylpyrazole-4-carbonyl]piperidin-3-yl]propanoic acid
CID 124688376
[(3R)-3-aminopyrrolidin-1-yl]-[1-benzyl-3-(3,4-dimethylphenyl)pyrazol-4-yl]methanone
CID 119410389
(3-aminopiperidin-1-yl)-[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]methanone;hydrochloride
CID 119377328
[3-(2-methoxyphenyl)-1-methylpyrazol-4-yl]-[(3S)-3-methylpiperazin-1-yl]methanone
CID 124688381
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-methoxy-4-phenylmethoxyphenyl)methanone
CID 9295714
ethyl 1-(1-benzyl-3-phenylpyrazole-4-carbonyl)piperidine-3-carboxylate
CID 42916406
1-ethyl-3-(2-methoxyphenyl)pyrazole-4-carboxylic acid
CID 20848740
[3-(aminomethyl)pyrrolidin-1-yl]-[1-benzyl-3-(3,4-dimethylphenyl)pyrazol-4-yl]methanone
CID 119484360
[(3R,5S)-5-methyl-2-oxooxolan-3-yl] 1-benzyl-3-(2-methoxyphenyl)pyrazole-4-carboxylate
CID 39964471

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]methanone?
The IUPAC name of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]methanone (CID 25387163) is [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]methanone.
What is the SMILES notation for [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]methanone?
The canonical SMILES for [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]methanone is COc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)N1CC[C@@H]2CCCC[C@H]2C1.
What is the InChIKey of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]methanone?
The InChIKey is UOQOAZDREOLCDO-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H31N3O2/c1-32-25-14-8-7-13-23(25)26-24(19-30(28-26)17-20-9-3-2-4-10-20)27(31)29-16-15-21-11-5-6-12-22(21)18-29/h2-4,7-10,13-14,19,21-22H,5-6,11-12,15-18H2,1H3/t21-,22-/m0/s1.
What are the key properties of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]methanone?
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]methanone has a molecular weight of 429.56 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]methanone is sourced from PubChem (CID 25387163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).