(1-methyl-5-phenyl-1H-pyrazol-3-yl)methanamine

• ChemBase ID: 92484
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: n1c(CN)cc(n1C)c1ccccc1
• Canonical SMILES: NCc1cc(n(n1)C)c1ccccc1
• InChI: InChI=1S/C11H13N3/c1-14-11(7-10(8-12)13-14)9-5-3-2-4-6-9/h2-7H,8,12H2,1H3
• InChIKey: QUPQCDFVZUNOJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-5-phenyl-1H-pyrazol-3-yl)methanamine
• IUPAC Traditional name: (1-methyl-5-phenylpyrazol-3-yl)methanamine
• Synonyms: (1-methyl-5-phenyl-1H-pyrazol-3-yl)methylamine; (1-Methyl-5-phenyl-1H-pyrazol-3-yl)methylamine; 3-(Aminomethyl)-1-methyl-5-phenyl-1H-pyrazole 95+%

Database IDs

• CAS Number: 869901-12-2
• MDL Number: MFCD08271937
• PubChem SID: 162079182
• PubChem CID: 18525794

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.45237
• LogD (pH = 7.4): 0.188295
• Log P: 1.1755726
• Molar Refractivity: 67.9263 cm^3
• Polarizability: 23.276064 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%