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

• ChemBase ID: 235106
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: n1(ncc(c1)CN)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1)CN
• InChI: InChI=1S/C11H13N3O/c1-15-11-4-2-10(3-5-11)14-8-9(6-12)7-13-14/h2-5,7-8H,6,12H2,1H3
• InChIKey: RDCNLDRRODHCFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18279467
• PubChem SID: 164291016
• PubChem CID: 63173106

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8899323
• LogD (pH = 7.4): -0.6115582
• Log P: 1.0271615
• Molar Refractivity: 59.3563 cm^3
• Polarizability: 23.291618 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.324

Product Information

• Purity: 95%