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

C18H12N4O3 — CID 126755791

IUPAC3-[5-[4-(3H-pyrazol-5-yl)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nnc(-c3ccc(C4=CCN=N4)cc3)o2)c1
InChIInChI=1S/C18H12N4O3/c23-18(24)14-3-1-2-13(10-14)17-22-21-16(25-17)12-6-4-11(5-7-12)15-8-9-19-20-15/h1-8,10H,9H2,(H,23,24)
InChIKeyFCTWHRLEOSGNKL-UHFFFAOYSA-N
MW332.32 g/mol
LogP3.91
Rot. Bonds4

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

3-[5-[4-(3H-pyrazol-5-yl)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid (PubChem CID 126755791) has the molecular formula C18H12N4O3 and a molecular weight of 332.32 g/mol. Its IUPAC name is 3-[5-[4-(3H-pyrazol-5-yl)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[4-(3H-pyrazol-5-yl)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid
PubChem CID126755791
Molecular FormulaC18H12N4O3
Molecular Weight332.32 g/mol
Exact Mass332.09
IUPAC Name3-[5-[4-(3H-pyrazol-5-yl)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nnc(-c3ccc(C4=CCN=N4)cc3)o2)c1
InChIInChI=1S/C18H12N4O3/c23-18(24)14-3-1-2-13(10-14)17-22-21-16(25-17)12-6-4-11(5-7-12)15-8-9-19-20-15/h1-8,10H,9H2,(H,23,24)
InChIKeyFCTWHRLEOSGNKL-UHFFFAOYSA-N
XLogP3.91
TPSA100.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(3H-pyrazol-5-yl)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid?
The IUPAC name of 3-[5-[4-(3H-pyrazol-5-yl)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid (CID 126755791) is 3-[5-[4-(3H-pyrazol-5-yl)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-[4-(3H-pyrazol-5-yl)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid?
The canonical SMILES for 3-[5-[4-(3H-pyrazol-5-yl)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid is O=C(O)c1cccc(-c2nnc(-c3ccc(C4=CCN=N4)cc3)o2)c1.
What is the InChIKey of 3-[5-[4-(3H-pyrazol-5-yl)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid?
The InChIKey is FCTWHRLEOSGNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O3/c23-18(24)14-3-1-2-13(10-14)17-22-21-16(25-17)12-6-4-11(5-7-12)15-8-9-19-20-15/h1-8,10H,9H2,(H,23,24).
What are the key properties of 3-[5-[4-(3H-pyrazol-5-yl)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid?
3-[5-[4-(3H-pyrazol-5-yl)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid has a molecular weight of 332.32 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(3H-pyrazol-5-yl)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid is sourced from PubChem (CID 126755791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).