[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate

C20H25N3O5S — CID 37238543

About [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate

[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate (PubChem CID 37238543) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate.

Molecular Properties

• Compound Name: [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate
• PubChem CID: 37238543
• Molecular Formula: C20H25N3O5S
• Molecular Weight: 419.50 g/mol
• Exact Mass: 419.15
• IUPAC Name: [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate
• SMILES: Cc1nn(C)c(C)c1CC(=O)OCC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O
• InChI: InChI=1S/C20H25N3O5S/c1-13-17(14(2)22(3)21-13)11-20(25)28-12-19(24)16-7-8-18-15(10-16)6-5-9-23(18)29(4,26)27/h7-8,10H,5-6,9,11-12H2,1-4H3
• InChIKey: GDNLPOMGWFFNKK-UHFFFAOYSA-N
• XLogP: 1.72
• TPSA: 98.57 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.50
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate?

The IUPAC name of [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate (CID 37238543) is [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate.

What is the SMILES notation for [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate?

The canonical SMILES for [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate is Cc1nn(C)c(C)c1CC(=O)OCC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O.

What is the InChIKey of [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate?

The InChIKey is GDNLPOMGWFFNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-13-17(14(2)22(3)21-13)11-20(25)28-12-19(24)16-7-8-18-15(10-16)6-5-9-23(18)29(4,26)27/h7-8,10H,5-6,9,11-12H2,1-4H3.

What are the key properties of [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate?

[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate has a molecular weight of 419.50 g/mol, XLogP of 1.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate is sourced from PubChem (CID 37238543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).