(3-phenyl-1H-pyrazol-4-yl)methanamine

• ChemBase ID: 306674
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN
• Canonical SMILES: NCc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C10H11N3/c11-6-9-7-12-13-10(9)8-4-2-1-3-5-8/h1-5,7H,6,11H2,(H,12,13)
• InChIKey: YTYBRZWDGVSNPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-phenyl-1H-pyrazol-4-yl)methanamine
• IUPAC Traditional name: (3-phenyl-1H-pyrazol-4-yl)methanamine
• Synonyms: 1-(3-phenyl-1H-pyrazol-4-yl)methanamine

Database IDs

• CAS Number: 936940-58-8
• MDL Number: MFCD09035194

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5466977
• LogD (pH = 7.4): -0.56970704
• Log P: 1.4362739
• Molar Refractivity: 52.983 cm^3
• Polarizability: 21.521753 Å^3
• Polar Surface Area: 54.7 Å^2
• Acid pKa: 14.479832
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%