1-(1H-pyrazol-5-yl)ethan-1-amine

• ChemBase ID: 256173
• Molecular Formular: C5H9N3
• Molecular Mass: 111.14506
• Monoisotopic Mass: 111.0796473
• SMILES: c1([nH]ncc1)C(N)C
• Canonical SMILES: CC(c1ccn[nH]1)N
• InChI: InChI=1S/C5H9N3/c1-4(6)5-2-3-7-8-5/h2-4H,6H2,1H3,(H,7,8)
• InChIKey: IVZCHEJTIUBJPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-pyrazol-5-yl)ethan-1-amine
• IUPAC Traditional name: 1-(2H-pyrazol-3-yl)ethanamine
• Synonyms: 1-(1H-pyrazol-5-yl)ethan-1-amine

Database IDs

• MDL Number: MFCD10686946
• PubChem SID: 164312083
• PubChem CID: 20397248

CALCULATED PROPERTIES

• Acid pKa: 13.855014
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.1681774
• LogD (pH = 7.4): -1.863314
• Log P: -0.2602256
• Molar Refractivity: 32.5151 cm^3
• Polarizability: 12.339664 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.498

Product Information

• Purity: 95%