[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methanamine

• ChemBase ID: 16990
• Molecular Formular: C12H15N3O
• Molecular Mass: 217.267
• Monoisotopic Mass: 217.12151212
• SMILES: c1(c(ccc(c1)CN)OC)Cn1cccn1
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN
• InChI: InChI=1S/C12H15N3O/c1-16-12-4-3-10(8-13)7-11(12)9-15-6-2-5-14-15/h2-7H,8-9,13H2,1H3
• InChIKey: JFFAOHPCMDBNOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methanamine
• IUPAC Traditional name: [4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methanamine
• Synonyms: 4-Methoxy-3-pyrazol-1-ylmethyl-benzylamine

Database IDs

• MDL Number: MFCD06589811
• PubChem SID: 160980297
• PubChem CID: 3157815

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8947911
• LogD (pH = 7.4): -0.9590978
• Log P: 1.0936762
• Molar Refractivity: 74.5106 cm^3
• Polarizability: 24.371334 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false