2-[4-(3,3-dimethylbutanamido)-1H-pyrazol-1-yl]acetic acid

• ChemBase ID: 279512
• Molecular Formular: C11H17N3O3
• Molecular Mass: 239.27098
• Monoisotopic Mass: 239.12699142
• SMILES: n1(ncc(c1)NC(=O)CC(C)(C)C)CC(=O)O
• Canonical SMILES: O=C(CC(C)(C)C)Nc1cnn(c1)CC(=O)O
• InChI: InChI=1S/C11H17N3O3/c1-11(2,3)4-9(15)13-8-5-12-14(6-8)7-10(16)17/h5-6H,4,7H2,1-3H3,(H,13,15)(H,16,17)
• InChIKey: KVBUAVBNICMFJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3,3-dimethylbutanamido)-1H-pyrazol-1-yl]acetic acid
• IUPAC Traditional name: [4-(3,3-dimethylbutanamido)pyrazol-1-yl]acetic acid
• Synonyms: 2-[4-(3,3-dimethylbutanamido)-1H-pyrazol-1-yl]acetic acid

Database IDs

• MDL Number: MFCD12853423
• PubChem SID: 164335422
• PubChem CID: 54595309

CALCULATED PROPERTIES

• Acid pKa: 3.2204573
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4156116
• LogD (pH = 7.4): -2.5940726
• Log P: 0.8489703
• Molar Refractivity: 74.1606 cm^3
• Polarizability: 23.652147 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.143

Product Information

• Purity: 95%