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

C11H13F3N4O2S — CID 79274552

IUPAC2-[1,3-dimethyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid
SMILESCc1nn(C)c2c1nc(SCC(=O)O)n2CCC(F)(F)F
InChIInChI=1S/C11H13F3N4O2S/c1-6-8-9(17(2)16-6)18(4-3-11(12,13)14)10(15-8)21-5-7(19)20/h3-5H2,1-2H3,(H,19,20)
InChIKeyNSEPTXDGONYTKX-UHFFFAOYSA-N
MW322.31 g/mol
LogP2.21
Rot. Bonds5

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

2-[1,3-dimethyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid (PubChem CID 79274552) has the molecular formula C11H13F3N4O2S and a molecular weight of 322.31 g/mol. Its IUPAC name is 2-[1,3-dimethyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1,3-dimethyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid
PubChem CID79274552
Molecular FormulaC11H13F3N4O2S
Molecular Weight322.31 g/mol
Exact Mass322.07
IUPAC Name2-[1,3-dimethyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid
SMILESCc1nn(C)c2c1nc(SCC(=O)O)n2CCC(F)(F)F
InChIInChI=1S/C11H13F3N4O2S/c1-6-8-9(17(2)16-6)18(4-3-11(12,13)14)10(15-8)21-5-7(19)20/h3-5H2,1-2H3,(H,19,20)
InChIKeyNSEPTXDGONYTKX-UHFFFAOYSA-N
XLogP2.21
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 ≤ 52.21
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-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid?
The IUPAC name of 2-[1,3-dimethyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid (CID 79274552) is 2-[1,3-dimethyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1,3-dimethyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1,3-dimethyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid is Cc1nn(C)c2c1nc(SCC(=O)O)n2CCC(F)(F)F.
What is the InChIKey of 2-[1,3-dimethyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid?
The InChIKey is NSEPTXDGONYTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4O2S/c1-6-8-9(17(2)16-6)18(4-3-11(12,13)14)10(15-8)21-5-7(19)20/h3-5H2,1-2H3,(H,19,20).
What are the key properties of 2-[1,3-dimethyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid?
2-[1,3-dimethyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid has a molecular weight of 322.31 g/mol, XLogP of 2.21, 5 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-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid is sourced from PubChem (CID 79274552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).