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

• ChemBase ID: 92549
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: n1c(c2ccccc2)cc(n1C)CN
• Canonical SMILES: NCc1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C11H13N3/c1-14-10(8-12)7-11(13-14)9-5-3-2-4-6-9/h2-7H,8,12H2,1H3
• InChIKey: XAVNJYHSYZUYFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-3-phenyl-1H-pyrazol-5-yl)methanamine
• IUPAC Traditional name: (2-methyl-5-phenylpyrazol-3-yl)methanamine
• Synonyms: (1-methyl-3-phenyl-1H-pyrazol-5-yl)methylamine; 5-(Aminomethyl)-1-methyl-3-phenyl-1H-pyrazole, [5-(Aminomethyl)-1-methyl-1H-pyrazol-3-yl]benzene; (1-Methyl-3-phenyl-1H-pyrazol-5-yl)methylamine 97%

Database IDs

• CAS Number: 876728-39-1
• MDL Number: MFCD08271943
• PubChem SID: 162079247
• PubChem CID: 20109911

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3291155
• LogD (pH = 7.4): 0.16390944
• Log P: 1.4799511
• Molar Refractivity: 68.0765 cm^3
• Polarizability: 23.283255 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47.5-49.5°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%