3-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-5-amine

• ChemBase ID: 65767
• Molecular Formular: C13H17N3O2
• Molecular Mass: 247.29298
• Monoisotopic Mass: 247.1320768
• SMILES: C(c1n[nH]c(c1)N)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(CCc2cc([nH]n2)N)cc(c1)OC
• InChI: InChI=1S/C13H17N3O2/c1-17-11-5-9(6-12(8-11)18-2)3-4-10-7-13(14)16-15-10/h5-8H,3-4H2,1-2H3,(H3,14,15,16)
• InChIKey: QKEFSZDRDPDTTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-5-amine; 5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-amine
• IUPAC Traditional name: 5-[2-(3,5-dimethoxyphenyl)ethyl]-2H-pyrazol-3-amine; 5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-amine
• Synonyms: 3-(3,5-Dimethoxyphenethyl)-1H-pyrazol-5-amine; 5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-amine; 5-[2-(3,5-Dimethoxyphenyl)ethyl]-1H-pyrazole-3-amine; 5-(3,5-Dimethoxyphenethyl)-1H-pyrazol-3-amine

Database IDs

• CAS Number: 1000895-53-3
• MDL Number: MFCD18147843; MFCD14705758
• PubChem SID: 162031506
• PubChem CID: 47002409

CALCULATED PROPERTIES

• Acid pKa: 16.185728
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.004445
• LogD (pH = 7.4): 2.0277696
• Log P: 2.0280752
• Molar Refractivity: 72.0554 cm^3
• Polarizability: 26.42607 Å^3
• Polar Surface Area: 73.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 2.088

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%