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

C13H20N4O2S — CID 79300390

IUPAC2-[3-ethyl-1-methyl-6-(2-methylpropyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid
SMILESCCc1nn(C)c2c1nc(SCC(=O)O)n2CC(C)C
InChIInChI=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)
InChIKeyGSFJSNKVPQLKPQ-UHFFFAOYSA-N
MW296.40 g/mol
LogP2.16
Rot. Bonds6

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 Name2-[3-ethyl-1-methyl-6-(2-methylpropyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid
PubChem CID79300390
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Name2-[3-ethyl-1-methyl-6-(2-methylpropyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid
SMILESCCc1nn(C)c2c1nc(SCC(=O)O)n2CC(C)C
InChIInChI=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)
InChIKeyGSFJSNKVPQLKPQ-UHFFFAOYSA-N
XLogP2.16
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).