2-[[5-(2-butyl-5-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid

C12H16N4O3S — CID 23006771

IUPAC2-[[5-(2-butyl-5-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
SMILESCCCCn1nc(C)cc1-c1nnc(SCC(=O)O)o1
InChIInChI=1S/C12H16N4O3S/c1-3-4-5-16-9(6-8(2)15-16)11-13-14-12(19-11)20-7-10(17)18/h6H,3-5,7H2,1-2H3,(H,17,18)
InChIKeyASEZOJLJPOEAKI-UHFFFAOYSA-N
MW296.35 g/mol
LogP2.22
Rot. Bonds7

About 2-[[5-(2-butyl-5-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid

2-[[5-(2-butyl-5-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 23006771) has the molecular formula C12H16N4O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is 2-[[5-(2-butyl-5-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(2-butyl-5-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
PubChem CID23006771
Molecular FormulaC12H16N4O3S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Name2-[[5-(2-butyl-5-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
SMILESCCCCn1nc(C)cc1-c1nnc(SCC(=O)O)o1
InChIInChI=1S/C12H16N4O3S/c1-3-4-5-16-9(6-8(2)15-16)11-13-14-12(19-11)20-7-10(17)18/h6H,3-5,7H2,1-2H3,(H,17,18)
InChIKeyASEZOJLJPOEAKI-UHFFFAOYSA-N
XLogP2.22
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[5-(2-butyl-5-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

methyl 2-[[5-(2,5-dimethylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 23006785
methyl 3-[[5-[5-methyl-2-(2-methylpropyl)pyrazol-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
CID 23006822
2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 9484253
2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 6473393
2-butyl-5-methylpyrazole-3-carboxylic acid
CID 68714400
5-(2-butyl-5-methylpyrazol-3-yl)-3H-1,3,4-oxadiazole-2-thione
CID 23006767
2-[[5-(4-fluoro-2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 113400037
methyl 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 859580
2-(3-ethyl-1-methylpyrazol-5-yl)-5-propylsulfanyl-1,3,4-oxadiazole
CID 10610834
2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 861528
2-[[5-(thiadiazol-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 65216105
2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 859864

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-butyl-5-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(2-butyl-5-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid (CID 23006771) is 2-[[5-(2-butyl-5-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(2-butyl-5-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(2-butyl-5-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid is CCCCn1nc(C)cc1-c1nnc(SCC(=O)O)o1.
What is the InChIKey of 2-[[5-(2-butyl-5-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is ASEZOJLJPOEAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S/c1-3-4-5-16-9(6-8(2)15-16)11-13-14-12(19-11)20-7-10(17)18/h6H,3-5,7H2,1-2H3,(H,17,18).
What are the key properties of 2-[[5-(2-butyl-5-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-(2-butyl-5-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 296.35 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-butyl-5-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 23006771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).