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

• ChemBase ID: 266555
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: c1(cc([nH]n1)N)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1n[nH]c(c1)N
• InChI: InChI=1S/C10H11N3/c1-7-4-2-3-5-8(7)9-6-10(11)13-12-9/h2-6H,1H3,(H3,11,12,13)
• InChIKey: CKQCUZKXAXOTEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02664272
• PubChem SID: 164322465
• PubChem CID: 3752821

CALCULATED PROPERTIES

• Acid pKa: 14.306777
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0793405
• LogD (pH = 7.4): 2.0842292
• Log P: 2.084292
• Molar Refractivity: 53.5045 cm^3
• Polarizability: 21.027502 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 2.161

Product Information

• Purity: 95%