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

• ChemBase ID: 231032
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: c1c(n[nH]c1N)c1ccc(cc1)CCC
• Canonical SMILES: CCCc1ccc(cc1)c1n[nH]c(c1)N
• InChI: InChI=1S/C12H15N3/c1-2-3-9-4-6-10(7-5-9)11-8-12(13)15-14-11/h4-8H,2-3H2,1H3,(H3,13,14,15)
• InChIKey: ZKXPZJHRBDVHIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-propylphenyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-(4-propylphenyl)-2H-pyrazol-3-amine
• Synonyms: 5-(4-Propyl-phenyl)-2H-pyrazol-3-ylamine

Database IDs

• MDL Number: MFCD02664130
• PubChem SID: 164286942
• PubChem CID: 2384284

CALCULATED PROPERTIES

• Acid pKa: 14.324189
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9681804
• LogD (pH = 7.4): 2.9733627
• Log P: 2.9734292
• Molar Refractivity: 62.7065 cm^3
• Polarizability: 24.719568 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.519

Product Information

• Purity: 95%