1-phenyl-3-[4-(propan-2-yl)phenyl]-1H-pyrazol-5-amine

• ChemBase ID: 234659
• Molecular Formular: C18H19N3
• Molecular Mass: 277.36356
• Monoisotopic Mass: 277.15789762
• SMILES: n1n(c(cc1c1ccc(cc1)C(C)C)N)c1ccccc1
• Canonical SMILES: CC(c1ccc(cc1)c1cc(n(n1)c1ccccc1)N)C
• InChI: InChI=1S/C18H19N3/c1-13(2)14-8-10-15(11-9-14)17-12-18(19)21(20-17)16-6-4-3-5-7-16/h3-13H,19H2,1-2H3
• InChIKey: AYUSIJBBUDUBSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-3-[4-(propan-2-yl)phenyl]-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-(4-isopropylphenyl)-2-phenylpyrazol-3-amine
• Synonyms: 3-(4-isopropylphenyl)-1-phenyl-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD06357400
• PubChem SID: 164290569
• PubChem CID: 3683443

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.596012
• LogD (pH = 7.4): 4.597495
• Log P: 4.597514
• Molar Refractivity: 87.3284 cm^3
• Polarizability: 35.08076 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.937

Product Information

• Purity: 95%