3-ethyl-4-(4-methoxyphenyl)-1H-pyrazol-5-amine

• ChemBase ID: 18943
• Molecular Formular: C12H15N3O
• Molecular Mass: 217.267
• Monoisotopic Mass: 217.12151212
• SMILES: c1(c([nH]nc1CC)N)c1ccc(cc1)OC
• Canonical SMILES: CCc1n[nH]c(c1c1ccc(cc1)OC)N
• InChI: InChI=1S/C12H15N3O/c1-3-10-11(12(13)15-14-10)8-4-6-9(16-2)7-5-8/h4-7H,3H2,1-2H3,(H3,13,14,15)
• InChIKey: WODOANAQOYZKNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-4-(4-methoxyphenyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-ethyl-4-(4-methoxyphenyl)-2H-pyrazol-3-amine
• Synonyms: 5-Ethyl-4-(4-methoxy-phenyl)-2H-pyrazol-3-ylamine

Database IDs

• MDL Number: MFCD08445748
• PubChem SID: 160982250
• PubChem CID: 16653089

CALCULATED PROPERTIES

• Acid pKa: 14.895746
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8435386
• LogD (pH = 7.4): 1.8590535
• Log P: 1.859255
• Molar Refractivity: 64.5169 cm^3
• Polarizability: 25.350693 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false