1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethanone

C22H23N3O2 — CID 71707061

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethanone

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethanone (PubChem CID 71707061) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethanone.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethanone
• PubChem CID: 71707061
• Molecular Formula: C22H23N3O2
• Molecular Weight: 361.45 g/mol
• Exact Mass: 361.18
• IUPAC Name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethanone
• SMILES: COc1ccc(-c2n[nH]c(C)c2CC(=O)N2CCc3ccccc3C2)cc1
• InChI: InChI=1S/C22H23N3O2/c1-15-20(22(24-23-15)17-7-9-19(27-2)10-8-17)13-21(26)25-12-11-16-5-3-4-6-18(16)14-25/h3-10H,11-14H2,1-2H3,(H,23,24)
• InChIKey: VHHMVSDFMUREGB-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 58.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.45
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethanone?

The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethanone (CID 71707061) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethanone.

What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethanone?

The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethanone is COc1ccc(-c2n[nH]c(C)c2CC(=O)N2CCc3ccccc3C2)cc1.

What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethanone?

The InChIKey is VHHMVSDFMUREGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-15-20(22(24-23-15)17-7-9-19(27-2)10-8-17)13-21(26)25-12-11-16-5-3-4-6-18(16)14-25/h3-10H,11-14H2,1-2H3,(H,23,24).

What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethanone?

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethanone has a molecular weight of 361.45 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethanone is sourced from PubChem (CID 71707061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).