3-(2-methylphenyl)-1-phenyl-1H-pyrazol-5-amine

• ChemBase ID: 279850
• Molecular Formular: C16H15N3
• Molecular Mass: 249.3104
• Monoisotopic Mass: 249.1265975
• SMILES: n1n(c(cc1c1c(C)cccc1)N)c1ccccc1
• Canonical SMILES: Cc1ccccc1c1nn(c(c1)N)c1ccccc1
• InChI: InChI=1S/C16H15N3/c1-12-7-5-6-10-14(12)15-11-16(17)19(18-15)13-8-3-2-4-9-13/h2-11H,17H2,1H3
• InChIKey: DGEZETVPZYHXIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylphenyl)-1-phenyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-(2-methylphenyl)-2-phenylpyrazol-3-amine
• Synonyms: 3-(2-methylphenyl)-1-phenyl-1H-pyrazol-5-amine

Database IDs

• CAS Number: 618092-66-3
• MDL Number: MFCD04122773
• PubChem SID: 164335760
• PubChem CID: 4277930

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8645022
• LogD (pH = 7.4): 3.8659084
• Log P: 3.8659265
• Molar Refractivity: 78.1788 cm^3
• Polarizability: 31.389986 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.709

Product Information

• Purity: 95%