N,3-dimethyl-4-phenyl-1H-pyrazol-5-amine

• ChemBase ID: 278588
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: c1(c([nH]nc1C)NC)c1ccccc1
• Canonical SMILES: CNc1[nH]nc(c1c1ccccc1)C
• InChI: InChI=1S/C11H13N3/c1-8-10(11(12-2)14-13-8)9-6-4-3-5-7-9/h3-7H,1-2H3,(H2,12,13,14)
• InChIKey: IOQLIFITZAWFKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,3-dimethyl-4-phenyl-1H-pyrazol-5-amine
• IUPAC Traditional name: N,5-dimethyl-4-phenyl-2H-pyrazol-3-amine
• Synonyms: N,3-dimethyl-4-phenyl-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD17283040
• PubChem SID: 164334498
• PubChem CID: 54594929

CALCULATED PROPERTIES

• Acid pKa: 14.78485
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5998204
• LogD (pH = 7.4): 1.6178596
• Log P: 1.6180944
• Molar Refractivity: 58.9202 cm^3
• Polarizability: 22.871834 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.515

Product Information

• Purity: 95%