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

• ChemBase ID: 31143
• Molecular Formular: C14H19N3O2
• Molecular Mass: 261.31956
• Monoisotopic Mass: 261.14772686
• SMILES: n1(nc(c(c1C)N)C)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cn1nc(c(c1C)N)C
• InChI: InChI=1S/C14H19N3O2/c1-9-14(15)10(2)17(16-9)8-11-5-6-12(18-3)13(7-11)19-4/h5-7H,8,15H2,1-4H3
• InChIKey: RSXYKXLQZDNCKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04969983
• PubChem SID: 160994450
• PubChem CID: 4715087

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3113253
• LogD (pH = 7.4): 1.3122305
• Log P: 1.312242
• Molar Refractivity: 86.942 cm^3
• Polarizability: 28.189392 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false