1-(2,6-dimethylphenyl)-3-(2-methoxyphenyl)-1H-pyrazol-5-amine

• ChemBase ID: 34895
• Molecular Formular: C18H19N3O
• Molecular Mass: 293.36296
• Monoisotopic Mass: 293.15281224
• SMILES: n1(nc(cc1N)c1c(OC)cccc1)c1c(cccc1C)C
• Canonical SMILES: COc1ccccc1c1cc(n(n1)c1c(C)cccc1C)N
• InChI: InChI=1S/C18H19N3O/c1-12-7-6-8-13(2)18(12)21-17(19)11-15(20-21)14-9-4-5-10-16(14)22-3/h4-11H,19H2,1-3H3
• InChIKey: SYTGMQNAUSQPOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-dimethylphenyl)-3-(2-methoxyphenyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-(2,6-dimethylphenyl)-5-(2-methoxyphenyl)pyrazol-3-amine
• Synonyms: 1-(2,6-Dimethylphenyl)-3-(2-methoxyphenyl)-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD12027150
• PubChem SID: 160998202
• PubChem CID: 25219560

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2209845
• LogD (pH = 7.4): 4.221668
• Log P: 4.2216763
• Molar Refractivity: 89.6832 cm^3
• Polarizability: 35.616505 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false