2-methoxy-5-(1H-pyrazol-5-yl)aniline

• ChemBase ID: 58656
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: c1(c(ccc(c1)c1[nH]ncc1)OC)N
• Canonical SMILES: COc1ccc(cc1N)c1ccn[nH]1
• InChI: InChI=1S/C10H11N3O/c1-14-10-3-2-7(6-8(10)11)9-4-5-12-13-9/h2-6H,11H2,1H3,(H,12,13)
• InChIKey: ZUMLCTZHKKULHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-(1H-pyrazol-5-yl)aniline
• IUPAC Traditional name: 2-methoxy-5-(2H-pyrazol-3-yl)aniline
• Synonyms: [2-Methoxy-5-(1H-pyrazol-5-yl)phenyl]amine

Database IDs

• MDL Number: MFCD16618423
• PubChem SID: 162063419
• PubChem CID: 50946155

CALCULATED PROPERTIES

• Acid pKa: 13.590442
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8484733
• LogD (pH = 7.4): 0.8579368
• Log P: 0.85805905
• Molar Refractivity: 55.9227 cm^3
• Polarizability: 21.741957 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false