4-[5-(2,5-dimethylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]benzoic acid

C14H12N4O3 — CID 66127157

IUPAC4-[5-(2,5-dimethylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESCc1cc(-c2nc(-c3ccc(C(=O)O)cc3)no2)n(C)n1
InChIInChI=1S/C14H12N4O3/c1-8-7-11(18(2)16-8)13-15-12(17-21-13)9-3-5-10(6-4-9)14(19)20/h3-7H,1-2H3,(H,19,20)
InChIKeyAPNDMPYQCIFXDB-UHFFFAOYSA-N
MW284.28 g/mol
LogP2.14
Rot. Bonds3

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

4-[5-(2,5-dimethylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]benzoic acid (PubChem CID 66127157) has the molecular formula C14H12N4O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is 4-[5-(2,5-dimethylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(2,5-dimethylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
PubChem CID66127157
Molecular FormulaC14H12N4O3
Molecular Weight284.28 g/mol
Exact Mass284.09
IUPAC Name4-[5-(2,5-dimethylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESCc1cc(-c2nc(-c3ccc(C(=O)O)cc3)no2)n(C)n1
InChIInChI=1S/C14H12N4O3/c1-8-7-11(18(2)16-8)13-15-12(17-21-13)9-3-5-10(6-4-9)14(19)20/h3-7H,1-2H3,(H,19,20)
InChIKeyAPNDMPYQCIFXDB-UHFFFAOYSA-N
XLogP2.14
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,5-dimethylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The IUPAC name of 4-[5-(2,5-dimethylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]benzoic acid (CID 66127157) is 4-[5-(2,5-dimethylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-(2,5-dimethylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-(2,5-dimethylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]benzoic acid is Cc1cc(-c2nc(-c3ccc(C(=O)O)cc3)no2)n(C)n1.
What is the InChIKey of 4-[5-(2,5-dimethylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The InChIKey is APNDMPYQCIFXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3/c1-8-7-11(18(2)16-8)13-15-12(17-21-13)9-3-5-10(6-4-9)14(19)20/h3-7H,1-2H3,(H,19,20).
What are the key properties of 4-[5-(2,5-dimethylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]benzoic acid?
4-[5-(2,5-dimethylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]benzoic acid has a molecular weight of 284.28 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,5-dimethylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]benzoic acid is sourced from PubChem (CID 66127157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).