5-[2-[(3R)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]-3,4-dihydro-2H-isoquinolin-1-one

C25H23N3O3S — CID 41194160

About 5-[2-[(3R)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]-3,4-dihydro-2H-isoquinolin-1-one

5-[2-[(3R)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 41194160) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 g/mol. Its IUPAC name is 5-[2-[(3R)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

• Compound Name: 5-[2-[(3R)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]-3,4-dihydro-2H-isoquinolin-1-one
• PubChem CID: 41194160
• Molecular Formula: C25H23N3O3S
• Molecular Weight: 445.54 g/mol
• Exact Mass: 445.15
• IUPAC Name: 5-[2-[(3R)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]-3,4-dihydro-2H-isoquinolin-1-one
• SMILES: Cc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)COc2cccc3c2CCNC3=O)cc1
• InChI: InChI=1S/C25H23N3O3S/c1-16-7-9-17(10-8-16)21-14-20(23-6-3-13-32-23)27-28(21)24(29)15-31-22-5-2-4-19-18(22)11-12-26-25(19)30/h2-10,13,21H,11-12,14-15H2,1H3,(H,26,30)/t21-/m1/s1
• InChIKey: NBYCBZKQWVZSCQ-OAQYLSRUSA-N
• XLogP: 4.10
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.54
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3R)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]-3,4-dihydro-2H-isoquinolin-1-one?

The IUPAC name of 5-[2-[(3R)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]-3,4-dihydro-2H-isoquinolin-1-one (CID 41194160) is 5-[2-[(3R)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]-3,4-dihydro-2H-isoquinolin-1-one.

What is the SMILES notation for 5-[2-[(3R)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]-3,4-dihydro-2H-isoquinolin-1-one?

The canonical SMILES for 5-[2-[(3R)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]-3,4-dihydro-2H-isoquinolin-1-one is Cc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)COc2cccc3c2CCNC3=O)cc1.

What is the InChIKey of 5-[2-[(3R)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]-3,4-dihydro-2H-isoquinolin-1-one?

The InChIKey is NBYCBZKQWVZSCQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H23N3O3S/c1-16-7-9-17(10-8-16)21-14-20(23-6-3-13-32-23)27-28(21)24(29)15-31-22-5-2-4-19-18(22)11-12-26-25(19)30/h2-10,13,21H,11-12,14-15H2,1H3,(H,26,30)/t21-/m1/s1.

What are the key properties of 5-[2-[(3R)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]-3,4-dihydro-2H-isoquinolin-1-one?

5-[2-[(3R)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 445.54 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(3R)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 41194160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).