2-[(5-amino-1-phenyl-1H-pyrazol-4-yl)formamido]acetic acid

• ChemBase ID: 252909
• Molecular Formular: C12H12N4O3
• Molecular Mass: 260.24868
• Monoisotopic Mass: 260.09094026
• SMILES: c1(c(cnn1c1ccccc1)C(=O)NCC(=O)O)N
• Canonical SMILES: OC(=O)CNC(=O)c1cnn(c1N)c1ccccc1
• InChI: InChI=1S/C12H12N4O3/c13-11-9(12(19)14-7-10(17)18)6-15-16(11)8-4-2-1-3-5-8/h1-6H,7,13H2,(H,14,19)(H,17,18)
• InChIKey: GLZSYDGSFZEZPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-1-phenyl-1H-pyrazol-4-yl)formamido]acetic acid
• IUPAC Traditional name: [(5-amino-1-phenylpyrazol-4-yl)formamido]acetic acid
• Synonyms: {[(5-amino-1-phenyl-1H-pyrazol-4-yl)carbonyl]amino}acetic acid

Database IDs

• MDL Number: MFCD08691226
• PubChem SID: 164308819
• PubChem CID: 16227500

CALCULATED PROPERTIES

• Acid pKa: 3.3897057
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.6211548
• LogD (pH = 7.4): -2.8950427
• Log P: 0.2940096
• Molar Refractivity: 68.4331 cm^3
• Polarizability: 25.626049 Å^3
• Polar Surface Area: 110.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.665

Product Information

• Purity: 95%