3-(5-oxo-3-phenyl-4H-pyrazol-1-yl)benzoic acid

C16H12N2O3 — CID 3352064

IUPAC3-(5-oxo-3-phenyl-4H-pyrazol-1-yl)benzoic acid
SMILESO=C(O)c1cccc(N2N=C(c3ccccc3)CC2=O)c1
InChIInChI=1S/C16H12N2O3/c19-15-10-14(11-5-2-1-3-6-11)17-18(15)13-8-4-7-12(9-13)16(20)21/h1-9H,10H2,(H,20,21)
InChIKeyIUJYYTRWSKKQBG-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.53
Rot. Bonds3

About 3-(5-oxo-3-phenyl-4H-pyrazol-1-yl)benzoic acid

3-(5-oxo-3-phenyl-4H-pyrazol-1-yl)benzoic acid (PubChem CID 3352064) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is 3-(5-oxo-3-phenyl-4H-pyrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name3-(5-oxo-3-phenyl-4H-pyrazol-1-yl)benzoic acid
PubChem CID3352064
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name3-(5-oxo-3-phenyl-4H-pyrazol-1-yl)benzoic acid
SMILESO=C(O)c1cccc(N2N=C(c3ccccc3)CC2=O)c1
InChIInChI=1S/C16H12N2O3/c19-15-10-14(11-5-2-1-3-6-11)17-18(15)13-8-4-7-12(9-13)16(20)21/h1-9H,10H2,(H,20,21)
InChIKeyIUJYYTRWSKKQBG-UHFFFAOYSA-N
XLogP2.53
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-oxo-3-phenyl-4H-pyrazol-1-yl)benzoic acid?
The IUPAC name of 3-(5-oxo-3-phenyl-4H-pyrazol-1-yl)benzoic acid (CID 3352064) is 3-(5-oxo-3-phenyl-4H-pyrazol-1-yl)benzoic acid.
What is the SMILES notation for 3-(5-oxo-3-phenyl-4H-pyrazol-1-yl)benzoic acid?
The canonical SMILES for 3-(5-oxo-3-phenyl-4H-pyrazol-1-yl)benzoic acid is O=C(O)c1cccc(N2N=C(c3ccccc3)CC2=O)c1.
What is the InChIKey of 3-(5-oxo-3-phenyl-4H-pyrazol-1-yl)benzoic acid?
The InChIKey is IUJYYTRWSKKQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3/c19-15-10-14(11-5-2-1-3-6-11)17-18(15)13-8-4-7-12(9-13)16(20)21/h1-9H,10H2,(H,20,21).
What are the key properties of 3-(5-oxo-3-phenyl-4H-pyrazol-1-yl)benzoic acid?
3-(5-oxo-3-phenyl-4H-pyrazol-1-yl)benzoic acid has a molecular weight of 280.28 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-oxo-3-phenyl-4H-pyrazol-1-yl)benzoic acid is sourced from PubChem (CID 3352064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).