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

• ChemBase ID: 24729
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN
• InChI: InChI=1S/C11H13N3O/c1-15-10-4-2-8(3-5-10)11-9(6-12)7-13-14-11/h2-5,7H,6,12H2,1H3,(H,13,14)
• InChIKey: IYARYCHVTBTRFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1011404-52-6
• MDL Number: MFCD08691452
• PubChem SID: 160988036
• PubChem CID: 16767326

CALCULATED PROPERTIES

• Acid pKa: 14.531971
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7044045
• LogD (pH = 7.4): -0.72761965
• Log P: 1.2786027
• Molar Refractivity: 59.4462 cm^3
• Polarizability: 23.989487 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