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

• ChemBase ID: 268661
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: c1c([nH]nc1NC)c1ccccc1
• Canonical SMILES: CNc1cc([nH]n1)c1ccccc1
• InChI: InChI=1S/C10H11N3/c1-11-10-7-9(12-13-10)8-5-3-2-4-6-8/h2-7H,1H3,(H2,11,12,13)
• InChIKey: RKZLEVRKZGNWES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16622176
• PubChem SID: 164324571
• PubChem CID: 12356179

CALCULATED PROPERTIES

• Acid pKa: 15.136581
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9050888
• LogD (pH = 7.4): 1.9118056
• Log P: 1.9118919
• Molar Refractivity: 55.2664 cm^3
• Polarizability: 21.096409 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 2.756

Product Information

• Purity: 95%