3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-5-amine

• ChemBase ID: 280021
• Molecular Formular: C17H17N3
• Molecular Mass: 263.33698
• Monoisotopic Mass: 263.14224756
• SMILES: n1n(c(cc1c1cc(ccc1)C)N)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)n1nc(cc1N)c1cccc(c1)C
• InChI: InChI=1S/C17H17N3/c1-12-6-8-15(9-7-12)20-17(18)11-16(19-20)14-5-3-4-13(2)10-14/h3-11H,18H2,1-2H3
• InChIKey: VXLAWRPVIGYKPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-(3-methylphenyl)-2-(4-methylphenyl)pyrazol-3-amine
• Synonyms: 3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-5-amine

Database IDs

• CAS Number: 618092-88-9
• MDL Number: MFCD04122783
• PubChem SID: 180665552
• PubChem CID: 3471312

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.377948
• LogD (pH = 7.4): 4.37933
• Log P: 4.379348
• Molar Refractivity: 83.22 cm^3
• Polarizability: 33.151978 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.508

Product Information

• Purity: 95%