2-(1H-pyrazol-4-yl)ethan-1-amine

• ChemBase ID: 310302
• Molecular Formular: C5H9N3
• Molecular Mass: 111.14506
• Monoisotopic Mass: 111.0796473
• SMILES: n1[nH]cc(c1)CCN
• Canonical SMILES: NCCc1c[nH]nc1
• InChI: InChI=1S/C5H9N3/c6-2-1-5-3-7-8-4-5/h3-4H,1-2,6H2,(H,7,8)
• InChIKey: FUIJRCNCJHRODM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-4-yl)ethan-1-amine
• IUPAC Traditional name: 2-(1H-pyrazol-4-yl)ethanamine
• Synonyms: 2-(1H-pyrazol-4-yl)ethanamine

Database IDs

• CAS Number: 42150-24-3
• MDL Number: MFCD07186313

CALCULATED PROPERTIES

• Acid pKa: 15.522979
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.309903
• LogD (pH = 7.4): -2.5000746
• Log P: -0.30814055
• Molar Refractivity: 32.9738 cm^3
• Polarizability: 12.264745 Å^3
• Polar Surface Area: 54.7 Å^2

PROPERTIES

Product Information

• Purity: 98%