4-[5-amino-4-(ethoxycarbonyl)-1H-pyrazol-1-yl]benzoic acid

• ChemBase ID: 240021
• Molecular Formular: C13H13N3O4
• Molecular Mass: 275.26002
• Monoisotopic Mass: 275.09060591
• SMILES: c1(c(cnn1c1ccc(C(=O)O)cc1)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)c1cnn(c1N)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H13N3O4/c1-2-20-13(19)10-7-15-16(11(10)14)9-5-3-8(4-6-9)12(17)18/h3-7H,2,14H2,1H3,(H,17,18)
• InChIKey: VKZHLZVPPYNFLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-amino-4-(ethoxycarbonyl)-1H-pyrazol-1-yl]benzoic acid
• IUPAC Traditional name: 4-[5-amino-4-(ethoxycarbonyl)pyrazol-1-yl]benzoic acid
• Synonyms: 4-[5-amino-4-(ethoxycarbonyl)-1H-pyrazol-1-yl]benzoic acid

Database IDs

• MDL Number: MFCD03030342
• PubChem SID: 164295931
• PubChem CID: 16740652

CALCULATED PROPERTIES

• Acid pKa: 4.5504484
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9916542
• LogD (pH = 7.4): -0.7812758
• Log P: 1.9872972
• Molar Refractivity: 72.4035 cm^3
• Polarizability: 27.189907 Å^3
• Polar Surface Area: 107.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.681

Product Information

• Purity: 95%