5-methyl-2-(4-methyl-1H-pyrazol-1-yl)aniline

• ChemBase ID: 241174
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: n1(ncc(c1)C)c1c(cc(cc1)C)N
• Canonical SMILES: Cc1ccc(c(c1)N)n1ncc(c1)C
• InChI: InChI=1S/C11H13N3/c1-8-3-4-11(10(12)5-8)14-7-9(2)6-13-14/h3-7H,12H2,1-2H3
• InChIKey: BHXHMUPTSIFQNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(4-methyl-1H-pyrazol-1-yl)aniline
• IUPAC Traditional name: 5-methyl-2-(4-methylpyrazol-1-yl)aniline
• Synonyms: 5-methyl-2-(4-methyl-1H-pyrazol-1-yl)aniline

Database IDs

• MDL Number: MFCD12800603
• PubChem SID: 164297084
• PubChem CID: 60873273

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.22289
• LogD (pH = 7.4): 2.2565348
• Log P: 2.2569811
• Molar Refractivity: 59.2025 cm^3
• Polarizability: 22.091743 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 2.146

Product Information

• Purity: 95%