1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]pyrazol-1-yl]ethanone

C25H27N3O4 — CID 11362524

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]pyrazol-1-yl]ethanone

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]pyrazol-1-yl]ethanone (PubChem CID 11362524) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]pyrazol-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]pyrazol-1-yl]ethanone
• PubChem CID: 11362524
• Molecular Formula: C25H27N3O4
• Molecular Weight: 433.51 g/mol
• Exact Mass: 433.20
• IUPAC Name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]pyrazol-1-yl]ethanone
• SMILES: COc1ccc(-c2ccn(CC(=O)N3CCc4ccccc4C3)n2)cc1O[C@H]1CCCO1
• InChI: InChI=1S/C25H27N3O4/c1-30-22-9-8-19(15-23(22)32-25-7-4-14-31-25)21-11-13-28(26-21)17-24(29)27-12-10-18-5-2-3-6-20(18)16-27/h2-3,5-6,8-9,11,13,15,25H,4,7,10,12,14,16-17H2,1H3/t25-/m0/s1
• InChIKey: JDYIPXGBGGDHRA-VWLOTQADSA-N
• XLogP: 3.66
• TPSA: 65.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.51
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]pyrazol-1-yl]ethanone?

The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]pyrazol-1-yl]ethanone (CID 11362524) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]pyrazol-1-yl]ethanone.

What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]pyrazol-1-yl]ethanone?

The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]pyrazol-1-yl]ethanone is COc1ccc(-c2ccn(CC(=O)N3CCc4ccccc4C3)n2)cc1O[C@H]1CCCO1.

What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]pyrazol-1-yl]ethanone?

The InChIKey is JDYIPXGBGGDHRA-VWLOTQADSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-30-22-9-8-19(15-23(22)32-25-7-4-14-31-25)21-11-13-28(26-21)17-24(29)27-12-10-18-5-2-3-6-20(18)16-27/h2-3,5-6,8-9,11,13,15,25H,4,7,10,12,14,16-17H2,1H3/t25-/m0/s1.

What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]pyrazol-1-yl]ethanone?

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]pyrazol-1-yl]ethanone has a molecular weight of 433.51 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]pyrazol-1-yl]ethanone is sourced from PubChem (CID 11362524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).