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

• ChemBase ID: 16763
• Molecular Formular: C13H17N3O2
• Molecular Mass: 247.29298
• Monoisotopic Mass: 247.1320768
• SMILES: c1(C(n2c(ccn2)N)C)cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(n1nccc1N)C
• InChI: InChI=1S/C13H17N3O2/c1-9(16-13(14)6-7-15-16)10-4-5-11(17-2)12(8-10)18-3/h4-9H,14H2,1-3H3
• InChIKey: IXEBHRLINODWNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07186336
• PubChem SID: 160980070
• PubChem CID: 3154159

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4839982
• LogD (pH = 7.4): 1.4871364
• Log P: 1.4871765
• Molar Refractivity: 80.8729 cm^3
• Polarizability: 26.50443 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