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

C11H13F3N4O2S — CID 79283149

IUPAC2-[1-ethyl-3-methyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid
SMILESCCn1nc(C)c2nc(SCC(=O)O)n(CC(F)(F)F)c21
InChIInChI=1S/C11H13F3N4O2S/c1-3-18-9-8(6(2)16-18)15-10(21-4-7(19)20)17(9)5-11(12,13)14/h3-5H2,1-2H3,(H,19,20)
InChIKeyKAAOSVIXBVUVLK-UHFFFAOYSA-N
MW322.31 g/mol
LogP2.30
Rot. Bonds5

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

2-[1-ethyl-3-methyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid (PubChem CID 79283149) has the molecular formula C11H13F3N4O2S and a molecular weight of 322.31 g/mol. Its IUPAC name is 2-[1-ethyl-3-methyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-ethyl-3-methyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid
PubChem CID79283149
Molecular FormulaC11H13F3N4O2S
Molecular Weight322.31 g/mol
Exact Mass322.07
IUPAC Name2-[1-ethyl-3-methyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid
SMILESCCn1nc(C)c2nc(SCC(=O)O)n(CC(F)(F)F)c21
InChIInChI=1S/C11H13F3N4O2S/c1-3-18-9-8(6(2)16-18)15-10(21-4-7(19)20)17(9)5-11(12,13)14/h3-5H2,1-2H3,(H,19,20)
InChIKeyKAAOSVIXBVUVLK-UHFFFAOYSA-N
XLogP2.30
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-ethyl-3-methyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-ethyl-3-methyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid (CID 79283149) is 2-[1-ethyl-3-methyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-ethyl-3-methyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-ethyl-3-methyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid is CCn1nc(C)c2nc(SCC(=O)O)n(CC(F)(F)F)c21.
What is the InChIKey of 2-[1-ethyl-3-methyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid?
The InChIKey is KAAOSVIXBVUVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4O2S/c1-3-18-9-8(6(2)16-18)15-10(21-4-7(19)20)17(9)5-11(12,13)14/h3-5H2,1-2H3,(H,19,20).
What are the key properties of 2-[1-ethyl-3-methyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid?
2-[1-ethyl-3-methyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid has a molecular weight of 322.31 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethyl-3-methyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid is sourced from PubChem (CID 79283149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).