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

C11H14F2N4O2S — CID 115407774

IUPAC2-[6-(2,2-difluoroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid
SMILESCCc1nn(C)c2c1nc(SCC(=O)O)n2CC(F)F
InChIInChI=1S/C11H14F2N4O2S/c1-3-6-9-10(16(2)15-6)17(4-7(12)13)11(14-9)20-5-8(18)19/h7H,3-5H2,1-2H3,(H,18,19)
InChIKeyMAVHGZZARKLFCJ-UHFFFAOYSA-N
MW304.32 g/mol
LogP1.77
Rot. Bonds6

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

2-[6-(2,2-difluoroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid (PubChem CID 115407774) has the molecular formula C11H14F2N4O2S and a molecular weight of 304.32 g/mol. Its IUPAC name is 2-[6-(2,2-difluoroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[6-(2,2-difluoroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid
PubChem CID115407774
Molecular FormulaC11H14F2N4O2S
Molecular Weight304.32 g/mol
Exact Mass304.08
IUPAC Name2-[6-(2,2-difluoroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid
SMILESCCc1nn(C)c2c1nc(SCC(=O)O)n2CC(F)F
InChIInChI=1S/C11H14F2N4O2S/c1-3-6-9-10(16(2)15-6)17(4-7(12)13)11(14-9)20-5-8(18)19/h7H,3-5H2,1-2H3,(H,18,19)
InChIKeyMAVHGZZARKLFCJ-UHFFFAOYSA-N
XLogP1.77
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,2-difluoroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid?
The IUPAC name of 2-[6-(2,2-difluoroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid (CID 115407774) is 2-[6-(2,2-difluoroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[6-(2,2-difluoroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid?
The canonical SMILES for 2-[6-(2,2-difluoroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid is CCc1nn(C)c2c1nc(SCC(=O)O)n2CC(F)F.
What is the InChIKey of 2-[6-(2,2-difluoroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid?
The InChIKey is MAVHGZZARKLFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N4O2S/c1-3-6-9-10(16(2)15-6)17(4-7(12)13)11(14-9)20-5-8(18)19/h7H,3-5H2,1-2H3,(H,18,19).
What are the key properties of 2-[6-(2,2-difluoroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid?
2-[6-(2,2-difluoroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid has a molecular weight of 304.32 g/mol, XLogP of 1.77, 6 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)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid is sourced from PubChem (CID 115407774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).