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

C16H12N2O3 — CID 67506851

IUPAC3-[1-(3-hydroxyphenyl)pyrazol-4-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cnn(-c3cccc(O)c3)c2)c1
InChIInChI=1S/C16H12N2O3/c19-15-6-2-5-14(8-15)18-10-13(9-17-18)11-3-1-4-12(7-11)16(20)21/h1-10,19H,(H,20,21)
InChIKeyWCNXAERECGNUHK-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.94
Rot. Bonds3

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

3-[1-(3-hydroxyphenyl)pyrazol-4-yl]benzoic acid (PubChem CID 67506851) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is 3-[1-(3-hydroxyphenyl)pyrazol-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-(3-hydroxyphenyl)pyrazol-4-yl]benzoic acid
PubChem CID67506851
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name3-[1-(3-hydroxyphenyl)pyrazol-4-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cnn(-c3cccc(O)c3)c2)c1
InChIInChI=1S/C16H12N2O3/c19-15-6-2-5-14(8-15)18-10-13(9-17-18)11-3-1-4-12(7-11)16(20)21/h1-10,19H,(H,20,21)
InChIKeyWCNXAERECGNUHK-UHFFFAOYSA-N
XLogP2.94
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]benzoic acid
CID 58156960
3-[4-(4-methylphenyl)pyrazol-1-yl]benzoic acid
CID 11558186
3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoic acid
CID 169270982
3-[4-(3-fluoro-4-methylphenyl)pyrazol-1-yl]benzoic acid
CID 118404836
3-(4-chloropyrazol-1-yl)benzoic acid
CID 63942478
3-(4-fluoropyrazol-1-yl)benzoic acid
CID 135296191
3-[4-(2-fluoro-4-methylphenyl)pyrazol-1-yl]benzoic acid
CID 118404797
3-(4-propan-2-ylpyrazol-1-yl)benzoic acid
CID 84793615
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
3-[4-(diethoxymethyl)pyrazol-1-yl]benzoic acid
CID 16770342
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]benzoic acid
CID 175653988
CID 66671873
CID 66671873

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-hydroxyphenyl)pyrazol-4-yl]benzoic acid?
The IUPAC name of 3-[1-(3-hydroxyphenyl)pyrazol-4-yl]benzoic acid (CID 67506851) is 3-[1-(3-hydroxyphenyl)pyrazol-4-yl]benzoic acid.
What is the SMILES notation for 3-[1-(3-hydroxyphenyl)pyrazol-4-yl]benzoic acid?
The canonical SMILES for 3-[1-(3-hydroxyphenyl)pyrazol-4-yl]benzoic acid is O=C(O)c1cccc(-c2cnn(-c3cccc(O)c3)c2)c1.
What is the InChIKey of 3-[1-(3-hydroxyphenyl)pyrazol-4-yl]benzoic acid?
The InChIKey is WCNXAERECGNUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3/c19-15-6-2-5-14(8-15)18-10-13(9-17-18)11-3-1-4-12(7-11)16(20)21/h1-10,19H,(H,20,21).
What are the key properties of 3-[1-(3-hydroxyphenyl)pyrazol-4-yl]benzoic acid?
3-[1-(3-hydroxyphenyl)pyrazol-4-yl]benzoic acid has a molecular weight of 280.28 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-hydroxyphenyl)pyrazol-4-yl]benzoic acid is sourced from PubChem (CID 67506851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).