2-(3,5-dimethyl-1H-pyrazol-4-yl)aniline

• ChemBase ID: 259259
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: c1(c([nH]nc1C)C)c1c(N)cccc1
• Canonical SMILES: Nc1ccccc1c1c(C)n[nH]c1C
• InChI: InChI=1S/C11H13N3/c1-7-11(8(2)14-13-7)9-5-3-4-6-10(9)12/h3-6H,12H2,1-2H3,(H,13,14)
• InChIKey: JYOXGDPYEUEAFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)aniline
• IUPAC Traditional name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)aniline
• Synonyms: 2-(3,5-dimethyl-1H-pyrazol-4-yl)aniline

Database IDs

• MDL Number: MFCD09732791
• PubChem SID: 164315169
• PubChem CID: 16786051

CALCULATED PROPERTIES

• Acid pKa: 15.384488
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4193361
• LogD (pH = 7.4): 1.426568
• Log P: 1.4266607
• Molar Refractivity: 59.3232 cm^3
• Polarizability: 22.795 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 1.01

Product Information

• Purity: 95%