1-[(2,4-dimethoxyphenyl)methyl]-1H-pyrazol-5-amine

• ChemBase ID: 251900
• Molecular Formular: C12H15N3O2
• Molecular Mass: 233.2664
• Monoisotopic Mass: 233.11642674
• SMILES: n1(c(ccn1)N)Cc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1Cn1nccc1N
• InChI: InChI=1S/C12H15N3O2/c1-16-10-4-3-9(11(7-10)17-2)8-15-12(13)5-6-14-15/h3-7H,8,13H2,1-2H3
• InChIKey: KMVDBKQZHBXLDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07838430
• PubChem SID: 164307810
• PubChem CID: 16227036

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0672116
• LogD (pH = 7.4): 1.0705587
• Log P: 1.0706015
• Molar Refractivity: 76.4541 cm^3
• Polarizability: 24.666779 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 1.59

Product Information

• Purity: 95%