5-(1H-indol-3-yl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 57822
• Molecular Formular: C12H9N3O2
• Molecular Mass: 227.21876
• Monoisotopic Mass: 227.06947654
• SMILES: [nH]1cc(c2c1cccc2)c1[nH]nc(c1)C(=O)O
• Canonical SMILES: OC(=O)c1n[nH]c(c1)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C12H9N3O2/c16-12(17)11-5-10(14-15-11)8-6-13-9-4-2-1-3-7(8)9/h1-6,13H,(H,14,15)(H,16,17)
• InChIKey: LWCOJZLPIRKQIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-indol-3-yl)-1H-pyrazole-3-carboxylic acid; 3-(1H-indol-3-yl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-(1H-indol-3-yl)-1H-pyrazole-3-carboxylic acid; 5-(1H-indol-3-yl)-2H-pyrazole-3-carboxylic acid
• Synonyms: 5-(1H-Indol-3-yl)-1H-pyrazole-3-carboxylic acid; 3-(1H-Indol-3-yl)-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD00441378; MFCD04320571
• PubChem SID: 162062585
• PubChem CID: 5935360

CALCULATED PROPERTIES

• Polar Surface Area: 81.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.488082
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.018667081
• LogD (pH = 7.4): -1.3924726
• Log P: 1.9868516
• Molar Refractivity: 62.7298 cm^3
• Polarizability: 25.64017 Å^3

PROPERTIES

Physical Property

• Partition Coefficient: 2.464

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%