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

• ChemBase ID: 283578
• Molecular Formular: C8H13N3O2
• Molecular Mass: 183.20772
• Monoisotopic Mass: 183.10077667
• SMILES: n1(nc(c(c1C)N)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1nc(c(c1C)N)C
• InChI: InChI=1S/C8H13N3O2/c1-5-8(9)6(2)11(10-5)4-3-7(12)13/h3-4,9H2,1-2H3,(H,12,13)
• InChIKey: WVBSKRNMVNHYKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04969599
• PubChem SID: 180669109
• PubChem CID: 19620624

CALCULATED PROPERTIES

• Acid pKa: 4.301964
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6457651
• LogD (pH = 7.4): -3.3732119
• Log P: -0.61767024
• Molar Refractivity: 60.187 cm^3
• Polarizability: 17.901402 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.343

Product Information

• Purity: 95%