3-(4-ethylphenyl)-1H-pyrazol-5-amine

• ChemBase ID: 30543
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: c1c(n[nH]c1N)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)c1cc([nH]n1)N
• InChI: InChI=1S/C11H13N3/c1-2-8-3-5-9(6-4-8)10-7-11(12)14-13-10/h3-7H,2H2,1H3,(H3,12,13,14)
• InChIKey: JTJUUTBMBCHAFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethylphenyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-(4-ethylphenyl)-2H-pyrazol-3-amine
• Synonyms: 3-(4-Ethylphenyl)-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD02664123
• PubChem SID: 160993850
• PubChem CID: 3692077

CALCULATED PROPERTIES

• Acid pKa: 14.325084
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5236
• LogD (pH = 7.4): 2.5287938
• Log P: 2.5288606
• Molar Refractivity: 58.1055 cm^3
• Polarizability: 22.872698 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%