3-[5-(4-fluorophenyl)pyrazol-1-yl]benzoic acid

C16H11FN2O2 — CID 16776531

IUPAC3-[5-(4-fluorophenyl)pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2nccc2-c2ccc(F)cc2)c1
InChIInChI=1S/C16H11FN2O2/c17-13-6-4-11(5-7-13)15-8-9-18-19(15)14-3-1-2-12(10-14)16(20)21/h1-10H,(H,20,21)
InChIKeyBJZMGILGKZGVTN-UHFFFAOYSA-N
MW282.27 g/mol
LogP3.38
Rot. Bonds3

About 3-[5-(4-fluorophenyl)pyrazol-1-yl]benzoic acid

3-[5-(4-fluorophenyl)pyrazol-1-yl]benzoic acid (PubChem CID 16776531) has the molecular formula C16H11FN2O2 and a molecular weight of 282.27 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-(4-fluorophenyl)pyrazol-1-yl]benzoic acid
PubChem CID16776531
Molecular FormulaC16H11FN2O2
Molecular Weight282.27 g/mol
Exact Mass282.08
IUPAC Name3-[5-(4-fluorophenyl)pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2nccc2-c2ccc(F)cc2)c1
InChIInChI=1S/C16H11FN2O2/c17-13-6-4-11(5-7-13)15-8-9-18-19(15)14-3-1-2-12(10-14)16(20)21/h1-10H,(H,20,21)
InChIKeyBJZMGILGKZGVTN-UHFFFAOYSA-N
XLogP3.38
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluorophenyl)pyrazol-1-yl]benzoic acid?
The IUPAC name of 3-[5-(4-fluorophenyl)pyrazol-1-yl]benzoic acid (CID 16776531) is 3-[5-(4-fluorophenyl)pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[5-(4-fluorophenyl)pyrazol-1-yl]benzoic acid?
The canonical SMILES for 3-[5-(4-fluorophenyl)pyrazol-1-yl]benzoic acid is O=C(O)c1cccc(-n2nccc2-c2ccc(F)cc2)c1.
What is the InChIKey of 3-[5-(4-fluorophenyl)pyrazol-1-yl]benzoic acid?
The InChIKey is BJZMGILGKZGVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN2O2/c17-13-6-4-11(5-7-13)15-8-9-18-19(15)14-3-1-2-12(10-14)16(20)21/h1-10H,(H,20,21).
What are the key properties of 3-[5-(4-fluorophenyl)pyrazol-1-yl]benzoic acid?
3-[5-(4-fluorophenyl)pyrazol-1-yl]benzoic acid has a molecular weight of 282.27 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-fluorophenyl)pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 16776531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).