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

• ChemBase ID: 234234
• Molecular Formular: C16H15N3
• Molecular Mass: 249.3104
• Monoisotopic Mass: 249.1265975
• SMILES: n1n(c(cc1c1cc(ccc1)C)N)c1ccccc1
• Canonical SMILES: Cc1cccc(c1)c1cc(n(n1)c1ccccc1)N
• InChI: InChI=1S/C16H15N3/c1-12-6-5-7-13(10-12)15-11-16(17)19(18-15)14-8-3-2-4-9-14/h2-11H,17H2,1H3
• InChIKey: YQKMTPVPJUJCIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 618092-64-1
• MDL Number: MFCD04122772
• PubChem SID: 164290144
• PubChem CID: 2060622

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8645263
• LogD (pH = 7.4): 3.8659089
• Log P: 3.8659265
• Molar Refractivity: 78.1788 cm^3
• Polarizability: 31.390099 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.009

Product Information

• Purity: 95%