4-[(5-methyl-1H-pyrazol-3-yl)oxy]aniline

• ChemBase ID: 237795
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: n1c(cc([nH]1)C)Oc1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)Oc1n[nH]c(c1)C
• InChI: InChI=1S/C10H11N3O/c1-7-6-10(13-12-7)14-9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)
• InChIKey: CVFMPFRLYWOSCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-methyl-1H-pyrazol-3-yl)oxy]aniline
• IUPAC Traditional name: 4-[(5-methyl-1H-pyrazol-3-yl)oxy]aniline
• Synonyms: 4-[(5-methyl-1H-pyrazol-3-yl)oxy]aniline

Database IDs

• MDL Number: MFCD20721290
• PubChem SID: 164293705
• PubChem CID: 67066664

CALCULATED PROPERTIES

• Acid pKa: 14.295824
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7278783
• LogD (pH = 7.4): 1.7426186
• Log P: 1.7428099
• Molar Refractivity: 56.1498 cm^3
• Polarizability: 20.36526 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 1.381

Product Information

• Purity: 95%