3-(4-amino-1H-pyrazol-1-yl)propanoic acid

• ChemBase ID: 283630
• Molecular Formular: C6H9N3O2
• Molecular Mass: 155.15456
• Monoisotopic Mass: 155.06947654
• SMILES: n1n(cc(c1)N)CCC(=O)O
• Canonical SMILES: Nc1cn(nc1)CCC(=O)O
• InChI: InChI=1S/C6H9N3O2/c7-5-3-8-9(4-5)2-1-6(10)11/h3-4H,1-2,7H2,(H,10,11)
• InChIKey: QLFWTMYISARUBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-amino-1H-pyrazol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(4-aminopyrazol-1-yl)propanoic acid
• Synonyms: 3-(4-amino-1H-pyrazol-1-yl)propanoic acid

Database IDs

• MDL Number: MFCD04969598
• PubChem SID: 180669161
• PubChem CID: 19620623

CALCULATED PROPERTIES

• Acid pKa: 4.0086107
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2175553
• LogD (pH = 7.4): -3.8689833
• Log P: -0.71282405
• Molar Refractivity: 50.4458 cm^3
• Polarizability: 14.407793 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.781

Product Information

• Purity: 95%