3-(3-amino-5-methyl-1H-pyrazol-1-yl)propanoic acid

• ChemBase ID: 283719
• Molecular Formular: C7H11N3O2
• Molecular Mass: 169.18114
• Monoisotopic Mass: 169.08512661
• SMILES: n1(nc(cc1C)N)CCC(=O)O
• Canonical SMILES: Cc1cc(nn1CCC(=O)O)N
• InChI: InChI=1S/C7H11N3O2/c1-5-4-6(8)9-10(5)3-2-7(11)12/h4H,2-3H2,1H3,(H2,8,9)(H,11,12)
• InChIKey: QKFYVECKSDSWLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-amino-5-methyl-1H-pyrazol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(3-amino-5-methylpyrazol-1-yl)propanoic acid
• Synonyms: 3-(3-amino-5-methyl-1H-pyrazol-1-yl)propanoic acid

Database IDs

• MDL Number: MFCD04969593
• PubChem SID: 180669250
• PubChem CID: 19620620

CALCULATED PROPERTIES

• Acid pKa: 3.771669
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4206148
• LogD (pH = 7.4): -3.0621362
• Log P: -0.58230597
• Molar Refractivity: 55.909 cm^3
• Polarizability: 16.14619 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.512

Product Information

• Purity: 95%