3-(3,5-dimethylphenyl)-1H-pyrazol-5-amine

• ChemBase ID: 267070
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: c1c(n[nH]c1N)c1cc(cc(c1)C)C
• Canonical SMILES: Nc1[nH]nc(c1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C11H13N3/c1-7-3-8(2)5-9(4-7)10-6-11(12)14-13-10/h3-6H,1-2H3,(H3,12,13,14)
• InChIKey: GKZKLQLTKBJEHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09927803
• PubChem SID: 164322980
• PubChem CID: 22241658

CALCULATED PROPERTIES

• Acid pKa: 14.294109
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5928533
• LogD (pH = 7.4): 2.5976517
• Log P: 2.5977132
• Molar Refractivity: 58.5457 cm^3
• Polarizability: 22.793068 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 2.96

Product Information

• Purity: 95%