N-[1-(3-methoxyphenyl)ethyl]-1-methyl-1H-pyrazol-4-amine

• ChemBase ID: 264080
• Molecular Formular: C13H17N3O
• Molecular Mass: 231.29358
• Monoisotopic Mass: 231.13716218
• SMILES: c1(cn(nc1)C)NC(c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)C(Nc1cnn(c1)C)C
• InChI: InChI=1S/C13H17N3O/c1-10(15-12-8-14-16(2)9-12)11-5-4-6-13(7-11)17-3/h4-10,15H,1-3H3
• InChIKey: MAZGIAIJMSZOKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3-methoxyphenyl)ethyl]-1-methyl-1H-pyrazol-4-amine
• IUPAC Traditional name: N-[1-(3-methoxyphenyl)ethyl]-1-methylpyrazol-4-amine
• Synonyms: N-[1-(3-methoxyphenyl)ethyl]-1-methyl-1H-pyrazol-4-amine

Database IDs

• MDL Number: MFCD12429441
• PubChem SID: 164319990
• PubChem CID: 43534932

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8572222
• LogD (pH = 7.4): 1.8572603
• Log P: 1.8572608
• Molar Refractivity: 80.6498 cm^3
• Polarizability: 25.823032 Å^3
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.909

Product Information

• Purity: 95%