2-[3-ethyl-1-methyl-6-(2-methylpropyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid

C13H20N4O2S — CID 79300390

About 2-[3-ethyl-1-methyl-6-(2-methylpropyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid

2-[3-ethyl-1-methyl-6-(2-methylpropyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid (PubChem CID 79300390) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is 2-[3-ethyl-1-methyl-6-(2-methylpropyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid.

Molecular Properties

• Compound Name: 2-[3-ethyl-1-methyl-6-(2-methylpropyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid
• PubChem CID: 79300390
• Molecular Formula: C13H20N4O2S
• Molecular Weight: 296.40 g/mol
• Exact Mass: 296.13
• IUPAC Name: 2-[3-ethyl-1-methyl-6-(2-methylpropyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid
• SMILES: CCc1nn(C)c2c1nc(SCC(=O)O)n2CC(C)C
• InChI: InChI=1S/C13H20N4O2S/c1-5-9-11-12(16(4)15-9)17(6-8(2)3)13(14-11)20-7-10(18)19/h8H,5-7H2,1-4H3,(H,18,19)
• InChIKey: GSFJSNKVPQLKPQ-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 72.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	296.40
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethyl-1-methyl-6-(2-methylpropyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid?

The IUPAC name of 2-[3-ethyl-1-methyl-6-(2-methylpropyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid (CID 79300390) is 2-[3-ethyl-1-methyl-6-(2-methylpropyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid.

What is the SMILES notation for 2-[3-ethyl-1-methyl-6-(2-methylpropyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid?

The canonical SMILES for 2-[3-ethyl-1-methyl-6-(2-methylpropyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid is CCc1nn(C)c2c1nc(SCC(=O)O)n2CC(C)C.

What is the InChIKey of 2-[3-ethyl-1-methyl-6-(2-methylpropyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid?

The InChIKey is GSFJSNKVPQLKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S/c1-5-9-11-12(16(4)15-9)17(6-8(2)3)13(14-11)20-7-10(18)19/h8H,5-7H2,1-4H3,(H,18,19).

What are the key properties of 2-[3-ethyl-1-methyl-6-(2-methylpropyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid?

2-[3-ethyl-1-methyl-6-(2-methylpropyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid has a molecular weight of 296.40 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-ethyl-1-methyl-6-(2-methylpropyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid is sourced from PubChem (CID 79300390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).