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

• ChemBase ID: 310441
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: n1(c(ccn1)CN)c1ccccc1
• Canonical SMILES: NCc1ccnn1c1ccccc1
• InChI: InChI=1S/C10H11N3/c11-8-10-6-7-12-13(10)9-4-2-1-3-5-9/h1-7H,8,11H2
• InChIKey: LWABEFKYXXCWOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-phenyl-1H-pyrazol-5-yl)methanamine
• IUPAC Traditional name: (2-phenylpyrazol-3-yl)methanamine
• Synonyms: 1-(1-phenyl-1H-pyrazol-5-yl)methanamine

Database IDs

• MDL Number: MFCD15204341

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6995068
• LogD (pH = 7.4): -0.2003888
• Log P: 1.1048338
• Molar Refractivity: 52.7706 cm^3
• Polarizability: 20.807146 Å^3
• Polar Surface Area: 43.84 Å^2