1-(2H-indazole-3-amido)cyclopentane-1-carboxylic acid

• ChemBase ID: 282707
• Molecular Formular: C14H15N3O3
• Molecular Mass: 273.2872
• Monoisotopic Mass: 273.11134136
• SMILES: c1(c2c(n[nH]1)cccc2)C(=O)NC1(C(=O)O)CCCC1
• Canonical SMILES: OC(=O)C1(CCCC1)NC(=O)c1[nH]nc2c1cccc2
• InChI: InChI=1S/C14H15N3O3/c18-12(15-14(13(19)20)7-3-4-8-14)11-9-5-1-2-6-10(9)16-17-11/h1-2,5-6H,3-4,7-8H2,(H,15,18)(H,16,17)(H,19,20)
• InChIKey: AUFPGBPKIJSBSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-indazole-3-amido)cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-(2H-indazole-3-amido)cyclopentane-1-carboxylic acid
• Synonyms: 1-(2H-indazole-3-amido)cyclopentane-1-carboxylic acid

Database IDs

• MDL Number: MFCD13662766
• PubChem SID: 180668238
• PubChem CID: 43341209

CALCULATED PROPERTIES

• Acid pKa: 3.7546077
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.038741957
• LogD (pH = 7.4): -1.6029056
• Log P: 1.7079067
• Molar Refractivity: 72.2138 cm^3
• Polarizability: 28.33702 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.717

Product Information

• Purity: 95%