2-[N-methyl-2-(1H-pyrazol-1-yl)propanamido]acetic acid

• ChemBase ID: 261409
• Molecular Formular: C9H13N3O3
• Molecular Mass: 211.21782
• Monoisotopic Mass: 211.09569129
• SMILES: C(=O)(C(n1nccc1)C)N(CC(=O)O)C
• Canonical SMILES: OC(=O)CN(C(=O)C(n1cccn1)C)C
• InChI: InChI=1S/C9H13N3O3/c1-7(12-5-3-4-10-12)9(15)11(2)6-8(13)14/h3-5,7H,6H2,1-2H3,(H,13,14)
• InChIKey: VXVZLYYGYPHYNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[N-methyl-2-(1H-pyrazol-1-yl)propanamido]acetic acid
• IUPAC Traditional name: [N-methyl-2-(pyrazol-1-yl)propanamido]acetic acid
• Synonyms: 2-[N-methyl-2-(1H-pyrazol-1-yl)propanamido]acetic acid

Database IDs

• MDL Number: MFCD11172743
• PubChem SID: 164317319
• PubChem CID: 43211124

CALCULATED PROPERTIES

• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.6458495
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3016005
• LogD (pH = 7.4): -3.7665455
• Log P: -0.5646173
• Molar Refractivity: 63.2401 cm^3
• Polarizability: 20.01492 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.475

Product Information

• Purity: 95%