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

• ChemBase ID: 17519
• Molecular Formular: C10H16N2O2
• Molecular Mass: 196.24624
• Monoisotopic Mass: 196.12117776
• SMILES: n1(c(c(c(n1)C)C)C)CC(C(=O)O)C
• Canonical SMILES: CC(C(=O)O)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C10H16N2O2/c1-6(10(13)14)5-12-9(4)7(2)8(3)11-12/h6H,5H2,1-4H3,(H,13,14)
• InChIKey: FSZIWKPHMFVUFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-(trimethyl-1H-pyrazol-1-yl)propanoic acid
• IUPAC Traditional name: 2-methyl-3-(trimethylpyrazol-1-yl)propanoic acid
• Synonyms: 2-Methyl-3-(3,4,5-trimethyl-pyrazol-1-yl)-propionic acid

Database IDs

• MDL Number: MFCD07186492
• PubChem SID: 160980826
• PubChem CID: 3162903

CALCULATED PROPERTIES

• Acid pKa: 4.4725323
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.36456954
• LogD (pH = 7.4): -1.3856654
• Log P: 1.2529888
• Molar Refractivity: 65.1023 cm^3
• Polarizability: 20.326775 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false