5-methyl-1-phenyl-1H-pyrazol-3-amine

• ChemBase ID: 246472
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: n1(nc(cc1C)N)c1ccccc1
• Canonical SMILES: Nc1nn(c(c1)C)c1ccccc1
• InChI: InChI=1S/C10H11N3/c1-8-7-10(11)12-13(8)9-5-3-2-4-6-9/h2-7H,1H3,(H2,11,12)
• InChIKey: RRYCYBOUQALXRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-phenyl-1H-pyrazol-3-amine
• IUPAC Traditional name: 5-methyl-1-phenylpyrazol-3-amine
• Synonyms: 5-methyl-1-phenyl-1H-pyrazol-3-amine

Database IDs

• MDL Number: MFCD00084882
• PubChem SID: 164302382
• PubChem CID: 3586286

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0167563
• LogD (pH = 7.4): 2.0240633
• Log P: 2.0241573
• Molar Refractivity: 54.5833 cm^3
• Polarizability: 20.316202 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 1.681

Product Information

• Purity: 95%