3,3-dimethyl-4-[5-(1H-pyrazol-5-yl)-1,3,4-oxadiazol-2-yl]butanoic acid

C11H14N4O3 — CID 55182108

IUPAC3,3-dimethyl-4-[5-(1H-pyrazol-5-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
SMILESCC(C)(CC(=O)O)Cc1nnc(-c2ccn[nH]2)o1
InChIInChI=1S/C11H14N4O3/c1-11(2,6-9(16)17)5-8-14-15-10(18-8)7-3-4-12-13-7/h3-4H,5-6H2,1-2H3,(H,12,13)(H,16,17)
InChIKeyFFJLAYBEPOWDMV-UHFFFAOYSA-N
MW250.26 g/mol
LogP1.50
Rot. Bonds5

About 3,3-dimethyl-4-[5-(1H-pyrazol-5-yl)-1,3,4-oxadiazol-2-yl]butanoic acid

3,3-dimethyl-4-[5-(1H-pyrazol-5-yl)-1,3,4-oxadiazol-2-yl]butanoic acid (PubChem CID 55182108) has the molecular formula C11H14N4O3 and a molecular weight of 250.26 g/mol. Its IUPAC name is 3,3-dimethyl-4-[5-(1H-pyrazol-5-yl)-1,3,4-oxadiazol-2-yl]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-4-[5-(1H-pyrazol-5-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
PubChem CID55182108
Molecular FormulaC11H14N4O3
Molecular Weight250.26 g/mol
Exact Mass250.11
IUPAC Name3,3-dimethyl-4-[5-(1H-pyrazol-5-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
SMILESCC(C)(CC(=O)O)Cc1nnc(-c2ccn[nH]2)o1
InChIInChI=1S/C11H14N4O3/c1-11(2,6-9(16)17)5-8-14-15-10(18-8)7-3-4-12-13-7/h3-4H,5-6H2,1-2H3,(H,12,13)(H,16,17)
InChIKeyFFJLAYBEPOWDMV-UHFFFAOYSA-N
XLogP1.50
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[5-(1H-pyrazol-5-yl)-1,3,4-oxadiazol-2-yl]butanoic acid?
The IUPAC name of 3,3-dimethyl-4-[5-(1H-pyrazol-5-yl)-1,3,4-oxadiazol-2-yl]butanoic acid (CID 55182108) is 3,3-dimethyl-4-[5-(1H-pyrazol-5-yl)-1,3,4-oxadiazol-2-yl]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-4-[5-(1H-pyrazol-5-yl)-1,3,4-oxadiazol-2-yl]butanoic acid?
The canonical SMILES for 3,3-dimethyl-4-[5-(1H-pyrazol-5-yl)-1,3,4-oxadiazol-2-yl]butanoic acid is CC(C)(CC(=O)O)Cc1nnc(-c2ccn[nH]2)o1.
What is the InChIKey of 3,3-dimethyl-4-[5-(1H-pyrazol-5-yl)-1,3,4-oxadiazol-2-yl]butanoic acid?
The InChIKey is FFJLAYBEPOWDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3/c1-11(2,6-9(16)17)5-8-14-15-10(18-8)7-3-4-12-13-7/h3-4H,5-6H2,1-2H3,(H,12,13)(H,16,17).
What are the key properties of 3,3-dimethyl-4-[5-(1H-pyrazol-5-yl)-1,3,4-oxadiazol-2-yl]butanoic acid?
3,3-dimethyl-4-[5-(1H-pyrazol-5-yl)-1,3,4-oxadiazol-2-yl]butanoic acid has a molecular weight of 250.26 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[5-(1H-pyrazol-5-yl)-1,3,4-oxadiazol-2-yl]butanoic acid is sourced from PubChem (CID 55182108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).