1-(1H-indazole-5-amido)cyclopentane-1-carboxylic acid

• ChemBase ID: 268085
• Molecular Formular: C14H15N3O3
• Molecular Mass: 273.2872
• Monoisotopic Mass: 273.11134136
• SMILES: C(=O)(NC1(C(=O)O)CCCC1)c1cc2c([nH]nc2)cc1
• Canonical SMILES: OC(=O)C1(CCCC1)NC(=O)c1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C14H15N3O3/c18-12(16-14(13(19)20)5-1-2-6-14)9-3-4-11-10(7-9)8-15-17-11/h3-4,7-8H,1-2,5-6H2,(H,15,17)(H,16,18)(H,19,20)
• InChIKey: BCIUNYKRYKRLQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-indazole-5-amido)cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-(1H-indazole-5-amido)cyclopentane-1-carboxylic acid
• Synonyms: 1-(1H-indazole-5-amido)cyclopentane-1-carboxylic acid

Database IDs

• MDL Number: MFCD13671418
• PubChem SID: 164323995
• PubChem CID: 43360220

CALCULATED PROPERTIES

• Acid pKa: 3.572587
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.49169064
• LogD (pH = 7.4): -1.9214194
• Log P: 1.4314563
• Molar Refractivity: 72.5858 cm^3
• Polarizability: 28.317997 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 285 - 287°C
• Hydrophobicity(logP): 2.16

Product Information

• Purity: 95%