3-[[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid

C12H16N4O3S — CID 23006881

IUPAC3-[[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
SMILESCCn1nc(C)c(-c2nnc(SCCC(=O)O)o2)c1C
InChIInChI=1S/C12H16N4O3S/c1-4-16-8(3)10(7(2)15-16)11-13-14-12(19-11)20-6-5-9(17)18/h4-6H2,1-3H3,(H,17,18)
InChIKeyRVDRNHKLCDGBAW-UHFFFAOYSA-N
MW296.35 g/mol
LogP2.14
Rot. Bonds6

About 3-[[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid

3-[[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid (PubChem CID 23006881) has the molecular formula C12H16N4O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is 3-[[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
PubChem CID23006881
Molecular FormulaC12H16N4O3S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Name3-[[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
SMILESCCn1nc(C)c(-c2nnc(SCCC(=O)O)o2)c1C
InChIInChI=1S/C12H16N4O3S/c1-4-16-8(3)10(7(2)15-16)11-13-14-12(19-11)20-6-5-9(17)18/h4-6H2,1-3H3,(H,17,18)
InChIKeyRVDRNHKLCDGBAW-UHFFFAOYSA-N
XLogP2.14
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
The IUPAC name of 3-[[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid (CID 23006881) is 3-[[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 3-[[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for 3-[[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid is CCn1nc(C)c(-c2nnc(SCCC(=O)O)o2)c1C.
What is the InChIKey of 3-[[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
The InChIKey is RVDRNHKLCDGBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S/c1-4-16-8(3)10(7(2)15-16)11-13-14-12(19-11)20-6-5-9(17)18/h4-6H2,1-3H3,(H,17,18).
What are the key properties of 3-[[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
3-[[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 296.35 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 23006881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).