2-(4-amino-3,5-dimethyl-1H-pyrazol-1-yl)propanoic acid

• ChemBase ID: 283620
• Molecular Formular: C8H13N3O2
• Molecular Mass: 183.20772
• Monoisotopic Mass: 183.10077667
• SMILES: n1(nc(c(c1C)N)C)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(n1nc(c(c1C)N)C)C
• InChI: InChI=1S/C8H13N3O2/c1-4-7(9)5(2)11(10-4)6(3)8(12)13/h6H,9H2,1-3H3,(H,12,13)
• InChIKey: DLDVUFDCXLMNGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-amino-3,5-dimethyl-1H-pyrazol-1-yl)propanoic acid
• IUPAC Traditional name: 2-(4-amino-3,5-dimethylpyrazol-1-yl)propanoic acid
• Synonyms: 2-(4-amino-3,5-dimethyl-1H-pyrazol-1-yl)propanoic acid

Database IDs

• MDL Number: MFCD04969597
• PubChem SID: 180669151
• PubChem CID: 19620622

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.9990354
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6337347
• LogD (pH = 7.4): -3.250599
• Log P: -0.32083043
• Molar Refractivity: 59.9815 cm^3
• Polarizability: 17.900764 Å^3
• Polar Surface Area: 81.14 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.177

Product Information

• Purity: 95%