3-[5-(5-chloro-2-phenylmethoxyphenyl)pyrazol-1-yl]benzoic acid

C23H17ClN2O3 — CID 11281168

IUPAC3-[5-(5-chloro-2-phenylmethoxyphenyl)pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2nccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIInChI=1S/C23H17ClN2O3/c24-18-9-10-22(29-15-16-5-2-1-3-6-16)20(14-18)21-11-12-25-26(21)19-8-4-7-17(13-19)23(27)28/h1-14H,15H2,(H,27,28)
InChIKeyKIZBMLVZMYKLEU-UHFFFAOYSA-N
MW404.85 g/mol
LogP5.47
Rot. Bonds6

About 3-[5-(5-chloro-2-phenylmethoxyphenyl)pyrazol-1-yl]benzoic acid

3-[5-(5-chloro-2-phenylmethoxyphenyl)pyrazol-1-yl]benzoic acid (PubChem CID 11281168) has the molecular formula C23H17ClN2O3 and a molecular weight of 404.85 g/mol. Its IUPAC name is 3-[5-(5-chloro-2-phenylmethoxyphenyl)pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-(5-chloro-2-phenylmethoxyphenyl)pyrazol-1-yl]benzoic acid
PubChem CID11281168
Molecular FormulaC23H17ClN2O3
Molecular Weight404.85 g/mol
Exact Mass404.09
IUPAC Name3-[5-(5-chloro-2-phenylmethoxyphenyl)pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2nccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIInChI=1S/C23H17ClN2O3/c24-18-9-10-22(29-15-16-5-2-1-3-6-16)20(14-18)21-11-12-25-26(21)19-8-4-7-17(13-19)23(27)28/h1-14H,15H2,(H,27,28)
InChIKeyKIZBMLVZMYKLEU-UHFFFAOYSA-N
XLogP5.47
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.85
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(5-chloro-2-phenylmethoxyphenyl)pyrazol-1-yl]benzoic acid?
The IUPAC name of 3-[5-(5-chloro-2-phenylmethoxyphenyl)pyrazol-1-yl]benzoic acid (CID 11281168) is 3-[5-(5-chloro-2-phenylmethoxyphenyl)pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[5-(5-chloro-2-phenylmethoxyphenyl)pyrazol-1-yl]benzoic acid?
The canonical SMILES for 3-[5-(5-chloro-2-phenylmethoxyphenyl)pyrazol-1-yl]benzoic acid is O=C(O)c1cccc(-n2nccc2-c2cc(Cl)ccc2OCc2ccccc2)c1.
What is the InChIKey of 3-[5-(5-chloro-2-phenylmethoxyphenyl)pyrazol-1-yl]benzoic acid?
The InChIKey is KIZBMLVZMYKLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O3/c24-18-9-10-22(29-15-16-5-2-1-3-6-16)20(14-18)21-11-12-25-26(21)19-8-4-7-17(13-19)23(27)28/h1-14H,15H2,(H,27,28).
What are the key properties of 3-[5-(5-chloro-2-phenylmethoxyphenyl)pyrazol-1-yl]benzoic acid?
3-[5-(5-chloro-2-phenylmethoxyphenyl)pyrazol-1-yl]benzoic acid has a molecular weight of 404.85 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(5-chloro-2-phenylmethoxyphenyl)pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 11281168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).