4,5-difluoro-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid

C13H7F2N3O3 — CID 136984619

IUPAC4,5-difluoro-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid
SMILESO=C(O)c1cc(F)c(F)cc1-c1nc(-c2ccc[nH]2)no1
InChIInChI=1S/C13H7F2N3O3/c14-8-4-6(7(13(19)20)5-9(8)15)12-17-11(18-21-12)10-2-1-3-16-10/h1-5,16H,(H,19,20)
InChIKeyOJWZRPRJRJYXOO-UHFFFAOYSA-N
MW291.21 g/mol
LogP2.71
Rot. Bonds3

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

4,5-difluoro-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid (PubChem CID 136984619) has the molecular formula C13H7F2N3O3 and a molecular weight of 291.21 g/mol. Its IUPAC name is 4,5-difluoro-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid.

Molecular Properties

Compound Name4,5-difluoro-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid
PubChem CID136984619
Molecular FormulaC13H7F2N3O3
Molecular Weight291.21 g/mol
Exact Mass291.05
IUPAC Name4,5-difluoro-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid
SMILESO=C(O)c1cc(F)c(F)cc1-c1nc(-c2ccc[nH]2)no1
InChIInChI=1S/C13H7F2N3O3/c14-8-4-6(7(13(19)20)5-9(8)15)12-17-11(18-21-12)10-2-1-3-16-10/h1-5,16H,(H,19,20)
InChIKeyOJWZRPRJRJYXOO-UHFFFAOYSA-N
XLogP2.71
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.21
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4,5-difluoro-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 136984590
5-bromo-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 137001716
5-methyl-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 137001702
5-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136847715
4-iodo-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 136984308
5-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-hydroxybenzoic acid
CID 135924068
5-ethyl-3-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine
CID 136990328
5-methoxy-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 136984514
3-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]pyrazin-2-amine
CID 136984377
2-methyl-4-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136927432
4,5-difluoro-2-pyrimidin-2-ylbenzoic acid
CID 134279149
5-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid
CID 136843995

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid?
The IUPAC name of 4,5-difluoro-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid (CID 136984619) is 4,5-difluoro-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid.
What is the SMILES notation for 4,5-difluoro-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid?
The canonical SMILES for 4,5-difluoro-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid is O=C(O)c1cc(F)c(F)cc1-c1nc(-c2ccc[nH]2)no1.
What is the InChIKey of 4,5-difluoro-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid?
The InChIKey is OJWZRPRJRJYXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F2N3O3/c14-8-4-6(7(13(19)20)5-9(8)15)12-17-11(18-21-12)10-2-1-3-16-10/h1-5,16H,(H,19,20).
What are the key properties of 4,5-difluoro-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid?
4,5-difluoro-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid has a molecular weight of 291.21 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid is sourced from PubChem (CID 136984619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).