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

• ChemBase ID: 58141
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: c1(ccccc1)c1[nH]nc(c1)CN
• Canonical SMILES: NCc1cc([nH]n1)c1ccccc1
• InChI: InChI=1S/C10H11N3/c11-7-9-6-10(13-12-9)8-4-2-1-3-5-8/h1-6H,7,11H2,(H,12,13)
• InChIKey: SZLBOMHYJMAXRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-phenyl-1H-pyrazol-3-yl)methanamine
• IUPAC Traditional name: (5-phenyl-1H-pyrazol-3-yl)methanamine
• Synonyms: [(5-Phenyl-1H-pyrazol-3-yl)methyl]amine; 1-(5-phenyl-1H-pyrazol-3-yl)methanamine

Database IDs

• CAS Number: 936940-08-8
• MDL Number: MFCD16680641; MFCD08361798
• PubChem SID: 162062904
• PubChem CID: 17750927

CALCULATED PROPERTIES

• Acid pKa: 13.336407
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5797203
• LogD (pH = 7.4): 0.059173677
• Log P: 1.0518966
• Molar Refractivity: 52.7103 cm^3
• Polarizability: 21.514618 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false