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

C12H16F2N4O2S — CID 115407777

IUPAC2-[6-(2,2-difluoroethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid
SMILESCCCc1nn(C)c2c1nc(SCC(=O)O)n2CC(F)F
InChIInChI=1S/C12H16F2N4O2S/c1-3-4-7-10-11(17(2)16-7)18(5-8(13)14)12(15-10)21-6-9(19)20/h8H,3-6H2,1-2H3,(H,19,20)
InChIKeyIGIDYWCDQUMLCX-UHFFFAOYSA-N
MW318.35 g/mol
LogP2.16
Rot. Bonds7

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

2-[6-(2,2-difluoroethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid (PubChem CID 115407777) has the molecular formula C12H16F2N4O2S and a molecular weight of 318.35 g/mol. Its IUPAC name is 2-[6-(2,2-difluoroethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[6-(2,2-difluoroethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid
PubChem CID115407777
Molecular FormulaC12H16F2N4O2S
Molecular Weight318.35 g/mol
Exact Mass318.10
IUPAC Name2-[6-(2,2-difluoroethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid
SMILESCCCc1nn(C)c2c1nc(SCC(=O)O)n2CC(F)F
InChIInChI=1S/C12H16F2N4O2S/c1-3-4-7-10-11(17(2)16-7)18(5-8(13)14)12(15-10)21-6-9(19)20/h8H,3-6H2,1-2H3,(H,19,20)
InChIKeyIGIDYWCDQUMLCX-UHFFFAOYSA-N
XLogP2.16
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 52.16
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)-1-methyl-3-propylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid?
The IUPAC name of 2-[6-(2,2-difluoroethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid (CID 115407777) is 2-[6-(2,2-difluoroethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[6-(2,2-difluoroethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid?
The canonical SMILES for 2-[6-(2,2-difluoroethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid is CCCc1nn(C)c2c1nc(SCC(=O)O)n2CC(F)F.
What is the InChIKey of 2-[6-(2,2-difluoroethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid?
The InChIKey is IGIDYWCDQUMLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N4O2S/c1-3-4-7-10-11(17(2)16-7)18(5-8(13)14)12(15-10)21-6-9(19)20/h8H,3-6H2,1-2H3,(H,19,20).
What are the key properties of 2-[6-(2,2-difluoroethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid?
2-[6-(2,2-difluoroethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid has a molecular weight of 318.35 g/mol, XLogP of 2.16, 7 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-methyl-3-propylimidazo[4,5-d]pyrazol-5-yl]sulfanylacetic acid is sourced from PubChem (CID 115407777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).