[1-(4-methoxyphenyl)-1H-pyrazol-3-yl]methanamine

• ChemBase ID: 260830
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: n1(nc(cc1)CN)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ccc(n1)CN
• InChI: InChI=1S/C11H13N3O/c1-15-11-4-2-10(3-5-11)14-7-6-9(8-12)13-14/h2-7H,8,12H2,1H3
• InChIKey: YALYWHRMDNVVIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(4-methoxyphenyl)-1H-pyrazol-3-yl]methanamine
• IUPAC Traditional name: [1-(4-methoxyphenyl)pyrazol-3-yl]methanamine
• Synonyms: [1-(4-methoxyphenyl)-1H-pyrazol-3-yl]methanamine

Database IDs

• MDL Number: MFCD12912768
• PubChem SID: 164316740
• PubChem CID: 45791634

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5301163
• LogD (pH = 7.4): 0.1053195
• Log P: 1.1086334
• Molar Refractivity: 58.8341 cm^3
• Polarizability: 23.29254 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.393

Product Information

• Purity: 95%