2-(4-amino-1H-pyrazol-1-yl)-2-methylpropanoic acid

• ChemBase ID: 283621
• Molecular Formular: C7H11N3O2
• Molecular Mass: 169.18114
• Monoisotopic Mass: 169.08512661
• SMILES: n1(C(C(=O)O)(C)C)ncc(c1)N
• Canonical SMILES: OC(=O)C(n1ncc(c1)N)(C)C
• InChI: InChI=1S/C7H11N3O2/c1-7(2,6(11)12)10-4-5(8)3-9-10/h3-4H,8H2,1-2H3,(H,11,12)
• InChIKey: CQXZLWDLHZXRRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-amino-1H-pyrazol-1-yl)-2-methylpropanoic acid
• IUPAC Traditional name: 2-(4-aminopyrazol-1-yl)-2-methylpropanoic acid
• Synonyms: 2-(4-amino-1H-pyrazol-1-yl)-2-methylpropanoic acid

Database IDs

• MDL Number: MFCD15976338
• PubChem SID: 180669152
• PubChem CID: 50896608

CALCULATED PROPERTIES

• Acid pKa: 3.7583482
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6953795
• LogD (pH = 7.4): -3.231372
• Log P: 0.051693358
• Molar Refractivity: 54.9536 cm^3
• Polarizability: 16.226583 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.306

Product Information

• Purity: 95%