2,6-bis(1H-pyrazol-1-yl)aniline

• ChemBase ID: 272511
• Molecular Formular: C12H11N5
• Molecular Mass: 225.24924
• Monoisotopic Mass: 225.10144538
• SMILES: c1(c(n2nccc2)cccc1n1nccc1)N
• Canonical SMILES: Nc1c(cccc1n1cccn1)n1cccn1
• InChI: InChI=1S/C12H11N5/c13-12-10(16-8-2-6-14-16)4-1-5-11(12)17-9-3-7-15-17/h1-9H,13H2
• InChIKey: STTNPTLIOLZWED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-bis(1H-pyrazol-1-yl)aniline
• IUPAC Traditional name: 2,6-bis(pyrazol-1-yl)aniline
• Synonyms: 2,6-bis(1H-pyrazol-1-yl)aniline

Database IDs

• MDL Number: MFCD18380704
• PubChem SID: 164328421
• PubChem CID: 50989646

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3047439
• LogD (pH = 7.4): 1.3158139
• Log P: 1.3159568
• Molar Refractivity: 67.4818 cm^3
• Polarizability: 25.632101 Å^3
• Polar Surface Area: 61.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.636

Product Information

• Purity: 95%