2-[6-(2,2-difluoroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid

C10H12F2N4O2S — CID 113303858

IUPAC2-[6-(2,2-difluoroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid
SMILESCc1nn(C)c2c1nc(SCC(=O)O)n2CC(F)F
InChIInChI=1S/C10H12F2N4O2S/c1-5-8-9(15(2)14-5)16(3-6(11)12)10(13-8)19-4-7(17)18/h6H,3-4H2,1-2H3,(H,17,18)
InChIKeyIACHVRMIYASNEU-UHFFFAOYSA-N
MW290.30 g/mol
LogP1.52
Rot. Bonds5

About 2-[6-(2,2-difluoroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid

2-[6-(2,2-difluoroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid (PubChem CID 113303858) has the molecular formula C10H12F2N4O2S and a molecular weight of 290.30 g/mol. Its IUPAC name is 2-[6-(2,2-difluoroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[6-(2,2-difluoroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid
PubChem CID113303858
Molecular FormulaC10H12F2N4O2S
Molecular Weight290.30 g/mol
Exact Mass290.06
IUPAC Name2-[6-(2,2-difluoroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid
SMILESCc1nn(C)c2c1nc(SCC(=O)O)n2CC(F)F
InChIInChI=1S/C10H12F2N4O2S/c1-5-8-9(15(2)14-5)16(3-6(11)12)10(13-8)19-4-7(17)18/h6H,3-4H2,1-2H3,(H,17,18)
InChIKeyIACHVRMIYASNEU-UHFFFAOYSA-N
XLogP1.52
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[6-(2,2-difluoroethyl)-1,3-dimethylimidazo[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-[6-(2,2-difluoroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid?
The IUPAC name of 2-[6-(2,2-difluoroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid (CID 113303858) is 2-[6-(2,2-difluoroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[6-(2,2-difluoroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid?
The canonical SMILES for 2-[6-(2,2-difluoroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid is Cc1nn(C)c2c1nc(SCC(=O)O)n2CC(F)F.
What is the InChIKey of 2-[6-(2,2-difluoroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid?
The InChIKey is IACHVRMIYASNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2N4O2S/c1-5-8-9(15(2)14-5)16(3-6(11)12)10(13-8)19-4-7(17)18/h6H,3-4H2,1-2H3,(H,17,18).
What are the key properties of 2-[6-(2,2-difluoroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid?
2-[6-(2,2-difluoroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid has a molecular weight of 290.30 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,2-difluoroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid is sourced from PubChem (CID 113303858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).