N-[(2,4-dimethoxyphenyl)methyl]-1-methyl-1H-pyrazol-4-amine

• ChemBase ID: 282759
• Molecular Formular: C13H17N3O2
• Molecular Mass: 247.29298
• Monoisotopic Mass: 247.1320768
• SMILES: n1n(cc(c1)NCc1c(cc(cc1)OC)OC)C
• Canonical SMILES: COc1cc(OC)ccc1CNc1cnn(c1)C
• InChI: InChI=1S/C13H17N3O2/c1-16-9-11(8-15-16)14-7-10-4-5-12(17-2)6-13(10)18-3/h4-6,8-9,14H,7H2,1-3H3
• InChIKey: QXNOZWLZRIMZJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08698099
• PubChem SID: 180668290
• PubChem CID: 19625713

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2829757
• LogD (pH = 7.4): 1.283014
• Log P: 1.2830145
• Molar Refractivity: 82.6942 cm^3
• Polarizability: 26.5048 Å^3
• Polar Surface Area: 48.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 1.689

Product Information

• Purity: 95%