2-(3-amino-4-methyl-1H-pyrazol-1-yl)propanoic acid

• ChemBase ID: 283551
• Molecular Formular: C7H11N3O2
• Molecular Mass: 169.18114
• Monoisotopic Mass: 169.08512661
• SMILES: n1(nc(c(c1)C)N)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(n1cc(c(n1)N)C)C
• InChI: InChI=1S/C7H11N3O2/c1-4-3-10(9-6(4)8)5(2)7(11)12/h3,5H,1-2H3,(H2,8,9)(H,11,12)
• InChIKey: OYCHWDRLNJRKHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-amino-4-methyl-1H-pyrazol-1-yl)propanoic acid
• IUPAC Traditional name: 2-(3-amino-4-methylpyrazol-1-yl)propanoic acid
• Synonyms: 2-(3-amino-4-methyl-1H-pyrazol-1-yl)propanoic acid

Database IDs

• MDL Number: MFCD15976372
• PubChem SID: 180669082
• PubChem CID: 50896524

CALCULATED PROPERTIES

• Acid pKa: 3.9964335
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0575966
• LogD (pH = 7.4): -2.5699792
• Log P: 0.11077852
• Molar Refractivity: 55.595 cm^3
• Polarizability: 16.147345 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.396

Product Information

• Purity: 95%