1-[(3,4-dimethoxyphenyl)methyl]-4-methyl-1H-pyrazol-5-amine

• ChemBase ID: 263211
• Molecular Formular: C13H17N3O2
• Molecular Mass: 247.29298
• Monoisotopic Mass: 247.1320768
• SMILES: n1(c(c(cn1)C)N)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cn1ncc(c1N)C
• InChI: InChI=1S/C13H17N3O2/c1-9-7-15-16(13(9)14)8-10-4-5-11(17-2)12(6-10)18-3/h4-7H,8,14H2,1-3H3
• InChIKey: DUJSJYBDDFYHFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4-dimethoxyphenyl)methyl]-4-methyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-[(3,4-dimethoxyphenyl)methyl]-4-methylpyrazol-3-amine
• Synonyms: 1-[(3,4-dimethoxyphenyl)methyl]-4-methyl-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD11200847
• PubChem SID: 164319121
• PubChem CID: 29060900

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5798985
• LogD (pH = 7.4): 1.5839708
• Log P: 1.5840229
• Molar Refractivity: 81.4953 cm^3
• Polarizability: 26.428812 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 1.307

Product Information

• Purity: 95%