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

C10H11F3N4O2S — CID 79297129

IUPAC2-[1,3-dimethyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid
SMILESCc1nn(C)c2c1nc(SCC(=O)O)n2CC(F)(F)F
InChIInChI=1S/C10H11F3N4O2S/c1-5-7-8(16(2)15-5)17(4-10(11,12)13)9(14-7)20-3-6(18)19/h3-4H2,1-2H3,(H,18,19)
InChIKeyZELRFCBIOPKYEX-UHFFFAOYSA-N
MW308.29 g/mol
LogP1.82
Rot. Bonds4

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

2-[1,3-dimethyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid (PubChem CID 79297129) has the molecular formula C10H11F3N4O2S and a molecular weight of 308.29 g/mol. Its IUPAC name is 2-[1,3-dimethyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1,3-dimethyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid
PubChem CID79297129
Molecular FormulaC10H11F3N4O2S
Molecular Weight308.29 g/mol
Exact Mass308.06
IUPAC Name2-[1,3-dimethyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid
SMILESCc1nn(C)c2c1nc(SCC(=O)O)n2CC(F)(F)F
InChIInChI=1S/C10H11F3N4O2S/c1-5-7-8(16(2)15-5)17(4-10(11,12)13)9(14-7)20-3-6(18)19/h3-4H2,1-2H3,(H,18,19)
InChIKeyZELRFCBIOPKYEX-UHFFFAOYSA-N
XLogP1.82
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1,3-dimethyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid?
The IUPAC name of 2-[1,3-dimethyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid (CID 79297129) is 2-[1,3-dimethyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1,3-dimethyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1,3-dimethyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid is Cc1nn(C)c2c1nc(SCC(=O)O)n2CC(F)(F)F.
What is the InChIKey of 2-[1,3-dimethyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid?
The InChIKey is ZELRFCBIOPKYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N4O2S/c1-5-7-8(16(2)15-5)17(4-10(11,12)13)9(14-7)20-3-6(18)19/h3-4H2,1-2H3,(H,18,19).
What are the key properties of 2-[1,3-dimethyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid?
2-[1,3-dimethyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid has a molecular weight of 308.29 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-dimethyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid is sourced from PubChem (CID 79297129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).