2-amino-2-(4-ethyl-1-hydroxy-1H-pyrazol-5-yl)acetic acid

• ChemBase ID: 799894
• Molecular Formular: C7H11N3O3
• Molecular Mass: 185.18054
• Monoisotopic Mass: 185.08004123
• SMILES: C(C(=O)O)(c1n(ncc1CC)O)N
• Canonical SMILES: CCc1cnn(c1C(C(=O)O)N)O
• InChI: InChI=1S/C7H11N3O3/c1-2-4-3-9-10(13)6(4)5(8)7(11)12/h3,5,13H,2,8H2,1H3,(H,11,12)
• InChIKey: ACNJBWIHIDXZIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(4-ethyl-1-hydroxy-1H-pyrazol-5-yl)acetic acid
• IUPAC Traditional name: amino(4-ethyl-2-hydroxypyrazol-3-yl)acetic acid
• Synonyms: 2-amino-2-(4-ethyl-1-hydroxy-1H-pyrazol-5-yl)acetic acid

Database IDs

• CAS Number: 1040283-98-4

CALCULATED PROPERTIES

• Acid pKa: 1.4984748
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.96198
• LogD (pH = 7.4): -3.1544518
• Log P: -2.9599
• Molar Refractivity: 55.6523 cm^3
• Polarizability: 17.188833 Å^3
• Polar Surface Area: 101.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%