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

• ChemBase ID: 16758
• Molecular Formular: C12H15N3O2
• Molecular Mass: 233.2664
• Monoisotopic Mass: 233.11642674
• SMILES: c1(Cn2c(ccn2)N)cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cn1nccc1N
• InChI: InChI=1S/C12H15N3O2/c1-16-10-4-3-9(7-11(10)17-2)8-15-12(13)5-6-14-15/h3-7H,8,13H2,1-2H3
• InChIKey: DZRCUBRTSCVVQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4-dimethoxyphenyl)methyl]-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-[(3,4-dimethoxyphenyl)methyl]pyrazol-3-amine
• Synonyms: 1-(3,4-dimethoxybenzyl)-1H-pyrazol-5-amine; 2-(3,4-Dimethoxy-benzyl)-2H-pyrazol-3-ylamine

Database IDs

• MDL Number: MFCD06751687
• PubChem SID: 160980065
• PubChem CID: 3154154

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0672048
• LogD (pH = 7.4): 1.0705585
• Log P: 1.0706015
• Molar Refractivity: 76.4541 cm^3
• Polarizability: 24.667215 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 0.898

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%