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

C13H12N2O5 — CID 15834353

IUPAC4-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzoic acid
SMILESCCOC(=O)C1=NN(c2ccc(C(=O)O)cc2)C(=O)C1
InChIInChI=1S/C13H12N2O5/c1-2-20-13(19)10-7-11(16)15(14-10)9-5-3-8(4-6-9)12(17)18/h3-6H,2,7H2,1H3,(H,17,18)
InChIKeyGAENKRKEATZTPX-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.04
Rot. Bonds4

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

4-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzoic acid (PubChem CID 15834353) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is 4-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzoic acid
PubChem CID15834353
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Name4-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzoic acid
SMILESCCOC(=O)C1=NN(c2ccc(C(=O)O)cc2)C(=O)C1
InChIInChI=1S/C13H12N2O5/c1-2-20-13(19)10-7-11(16)15(14-10)9-5-3-8(4-6-9)12(17)18/h3-6H,2,7H2,1H3,(H,17,18)
InChIKeyGAENKRKEATZTPX-UHFFFAOYSA-N
XLogP1.04
TPSA96.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_5_A(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzoic acid?
The IUPAC name of 4-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzoic acid (CID 15834353) is 4-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzoic acid.
What is the SMILES notation for 4-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzoic acid?
The canonical SMILES for 4-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzoic acid is CCOC(=O)C1=NN(c2ccc(C(=O)O)cc2)C(=O)C1.
What is the InChIKey of 4-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzoic acid?
The InChIKey is GAENKRKEATZTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5/c1-2-20-13(19)10-7-11(16)15(14-10)9-5-3-8(4-6-9)12(17)18/h3-6H,2,7H2,1H3,(H,17,18).
What are the key properties of 4-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzoic acid?
4-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzoic acid has a molecular weight of 276.25 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzoic acid is sourced from PubChem (CID 15834353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).