2-{N-methyl-1-[1-methyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]formamido}acetic acid

• ChemBase ID: 286602
• Molecular Formular: C12H14N4O3
• Molecular Mass: 262.26456
• Monoisotopic Mass: 262.10659033
• SMILES: c1(c(n(nc1)C)n1cccc1)C(=O)N(CC(=O)O)C
• Canonical SMILES: OC(=O)CN(C(=O)c1cnn(c1n1cccc1)C)C
• InChI: InChI=1S/C12H14N4O3/c1-14(8-10(17)18)12(19)9-7-13-15(2)11(9)16-5-3-4-6-16/h3-7H,8H2,1-2H3,(H,17,18)
• InChIKey: VERVFTAAFGMFFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{N-methyl-1-[1-methyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]formamido}acetic acid
• IUPAC Traditional name: {N-methyl-1-[1-methyl-5-(pyrrol-1-yl)pyrazol-4-yl]formamido}acetic acid
• Synonyms: 2-{N-methyl-1-[1-methyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]formamido}acetic acid

Database IDs

• MDL Number: MFCD12571019
• PubChem SID: 180672133
• PubChem CID: 43171100

CALCULATED PROPERTIES

• Log P: -0.6858375
• Molar Refractivity: 88.9235 cm^3
• Polarizability: 25.176126 Å^3
• Polar Surface Area: 80.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.7356257
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3246822
• LogD (pH = 7.4): -3.9187946

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.403

Product Information

• Purity: 95%