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

• ChemBase ID: 16817
• Molecular Formular: C14H19N3O2
• Molecular Mass: 261.31956
• Monoisotopic Mass: 261.14772686
• SMILES: c1(c2cc(c(cc2)OC)OC)c(nn(c1N)C)CC
• Canonical SMILES: COc1cc(ccc1OC)c1c(CC)nn(c1N)C
• InChI: InChI=1S/C14H19N3O2/c1-5-10-13(14(15)17(2)16-10)9-6-7-11(18-3)12(8-9)19-4/h6-8H,5,15H2,1-4H3
• InChIKey: BISMZBUZWNRBOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dimethoxyphenyl)-3-ethyl-1-methyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 4-(3,4-dimethoxyphenyl)-5-ethyl-2-methylpyrazol-3-amine
• Synonyms: 4-(3,4-Dimethoxy-phenyl)-5-ethyl-2-methyl-2H-pyrazol-3-ylamine

Database IDs

• MDL Number: MFCD04324775
• PubChem SID: 160980124
• PubChem CID: 6487062

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8138552
• LogD (pH = 7.4): 1.8251144
• Log P: 1.8252598
• Molar Refractivity: 86.1961 cm^3
• Polarizability: 29.616844 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