methyl 3-(1H-indol-3-yl)-1H-pyrazole-5-carboxylate

• ChemBase ID: 258481
• Molecular Formular: C13H11N3O2
• Molecular Mass: 241.24534
• Monoisotopic Mass: 241.08512661
• SMILES: c1(cc(c2c[nH]c3c2cccc3)n[nH]1)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]nc(c1)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C13H11N3O2/c1-18-13(17)12-6-11(15-16-12)9-7-14-10-5-3-2-4-8(9)10/h2-7,14H,1H3,(H,15,16)
• InChIKey: OKFMGDVQFVYLLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(1H-indol-3-yl)-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: methyl 5-(1H-indol-3-yl)-2H-pyrazole-3-carboxylate
• Synonyms: methyl 3-(1H-indol-3-yl)-1H-pyrazole-5-carboxylate

Database IDs

• MDL Number: MFCD05686654
• PubChem SID: 164314391
• PubChem CID: 5740659

CALCULATED PROPERTIES

• Acid pKa: 8.367185
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3321667
• LogD (pH = 7.4): 2.2894087
• Log P: 2.3327456
• Molar Refractivity: 67.4989 cm^3
• Polarizability: 27.74776 Å^3
• Polar Surface Area: 70.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.851

Product Information

• Purity: 95%