3-(3-methoxyphenyl)-1-methyl-1H-pyrazol-5-amine

• ChemBase ID: 244583
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: n1n(c(cc1c1cc(OC)ccc1)N)C
• Canonical SMILES: COc1cccc(c1)c1nn(c(c1)N)C
• InChI: InChI=1S/C11H13N3O/c1-14-11(12)7-10(13-14)8-4-3-5-9(6-8)15-2/h3-7H,12H2,1-2H3
• InChIKey: FXIWGYYBITYODW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyphenyl)-1-methyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-(3-methoxyphenyl)-2-methylpyrazol-3-amine
• Synonyms: 3-(3-methoxyphenyl)-1-methyl-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD00219635
• PubChem SID: 164300493
• PubChem CID: 33783221

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5337154
• LogD (pH = 7.4): 1.5368354
• Log P: 1.5368754
• Molar Refractivity: 70.1425 cm^3
• Polarizability: 23.507961 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 1.501

Product Information

• Purity: 95%