2-(pyrrolidin-3-yl)-2H-indazole

• ChemBase ID: 249008
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: n1(nc2c(c1)cccc2)C1CCNC1
• Canonical SMILES: C1NCC(C1)n1cc2c(n1)cccc2
• InChI: InChI=1S/C11H13N3/c1-2-4-11-9(3-1)8-14(13-11)10-5-6-12-7-10/h1-4,8,10,12H,5-7H2
• InChIKey: NWUKPFQBZMIMIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-3-yl)-2H-indazole
• IUPAC Traditional name: 2-(pyrrolidin-3-yl)indazole
• Synonyms: 2-(pyrrolidin-3-yl)-2H-indazole

Database IDs

• PubChem SID: 164304918
• PubChem CID: 71758633

CALCULATED PROPERTIES

• LogD (pH = 7.4): -1.5390427
• Log P: 1.3602314
• Molar Refractivity: 66.3306 cm^3
• Polarizability: 22.77726 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8752749

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 1.213

Product Information

• Purity: 95%