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

C11H10N2O3 — CID 767610

IUPAC3-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoic acid
SMILESCC1=NN(c2cccc(C(=O)O)c2)C(=O)C1
InChIInChI=1S/C11H10N2O3/c1-7-5-10(14)13(12-7)9-4-2-3-8(6-9)11(15)16/h2-4,6H,5H2,1H3,(H,15,16)
InChIKeyZAHMVJOIEBCBPB-UHFFFAOYSA-N
MW218.21 g/mol
LogP1.50
Rot. Bonds2

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

3-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoic acid (PubChem CID 767610) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is 3-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name3-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoic acid
PubChem CID767610
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name3-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoic acid
SMILESCC1=NN(c2cccc(C(=O)O)c2)C(=O)C1
InChIInChI=1S/C11H10N2O3/c1-7-5-10(14)13(12-7)9-4-2-3-8(6-9)11(15)16/h2-4,6H,5H2,1H3,(H,15,16)
InChIKeyZAHMVJOIEBCBPB-UHFFFAOYSA-N
XLogP1.50
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoic acid?
The IUPAC name of 3-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoic acid (CID 767610) is 3-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoic acid.
What is the SMILES notation for 3-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoic acid?
The canonical SMILES for 3-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoic acid is CC1=NN(c2cccc(C(=O)O)c2)C(=O)C1.
What is the InChIKey of 3-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoic acid?
The InChIKey is ZAHMVJOIEBCBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c1-7-5-10(14)13(12-7)9-4-2-3-8(6-9)11(15)16/h2-4,6H,5H2,1H3,(H,15,16).
What are the key properties of 3-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoic acid?
3-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoic acid has a molecular weight of 218.21 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoic acid is sourced from PubChem (CID 767610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).