1-methyl-3-(2-methylphenyl)-1H-pyrazol-5-amine

• ChemBase ID: 284993
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: n1c(cc(n1C)N)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1nn(c(c1)N)C
• InChI: InChI=1S/C11H13N3/c1-8-5-3-4-6-9(8)10-7-11(12)14(2)13-10/h3-7H,12H2,1-2H3
• InChIKey: CEOIFZZTYWRZLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(2-methylphenyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-methyl-5-(2-methylphenyl)pyrazol-3-amine
• Synonyms: 1-methyl-3-(2-methylphenyl)-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD06637387
• PubChem SID: 180670524
• PubChem CID: 20983440

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2043476
• LogD (pH = 7.4): 2.2079222
• Log P: 2.207968
• Molar Refractivity: 68.7205 cm^3
• Polarizability: 22.789686 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 1.769

Product Information

• Purity: 95%