2-[[5-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid

C13H18N4O3S — CID 23006873

IUPAC2-[[5-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
SMILESCc1nn(C(C)C)c(C)c1-c1nnc(SC(C)C(=O)O)o1
InChIInChI=1S/C13H18N4O3S/c1-6(2)17-8(4)10(7(3)16-17)11-14-15-13(20-11)21-9(5)12(18)19/h6,9H,1-5H3,(H,18,19)
InChIKeyPPLYRQIKJAHGLN-UHFFFAOYSA-N
MW310.38 g/mol
LogP2.70
Rot. Bonds5

About 2-[[5-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid

2-[[5-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid (PubChem CID 23006873) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-[[5-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[[5-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
PubChem CID23006873
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Name2-[[5-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
SMILESCc1nn(C(C)C)c(C)c1-c1nnc(SC(C)C(=O)O)o1
InChIInChI=1S/C13H18N4O3S/c1-6(2)17-8(4)10(7(3)16-17)11-14-15-13(20-11)21-9(5)12(18)19/h6,9H,1-5H3,(H,18,19)
InChIKeyPPLYRQIKJAHGLN-UHFFFAOYSA-N
XLogP2.70
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[5-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid with MolForge

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Related Compounds

(2S)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 9484150
2-[[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 23006665
2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 6472531
(2R)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8752448
2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 45134896
2-[[5-(5-ethyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 23006841
(2R)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 9484184
2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)propanoic acid
CID 23005851
2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 78659296
(2R)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8748466
propyl (2S)-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
CID 95636273
(2S)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
CID 7801797

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
The IUPAC name of 2-[[5-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid (CID 23006873) is 2-[[5-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-[[5-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for 2-[[5-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid is Cc1nn(C(C)C)c(C)c1-c1nnc(SC(C)C(=O)O)o1.
What is the InChIKey of 2-[[5-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
The InChIKey is PPLYRQIKJAHGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-6(2)17-8(4)10(7(3)16-17)11-14-15-13(20-11)21-9(5)12(18)19/h6,9H,1-5H3,(H,18,19).
What are the key properties of 2-[[5-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
2-[[5-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 310.38 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 23006873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).