5-amino-1-benzyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 34412
• Molecular Formular: C11H12N4O
• Molecular Mass: 216.23918
• Monoisotopic Mass: 216.10111102
• SMILES: c1(c(n(nc1)Cc1ccccc1)N)C(=O)N
• Canonical SMILES: NC(=O)c1cnn(c1N)Cc1ccccc1
• InChI: InChI=1S/C11H12N4O/c12-10-9(11(13)16)6-14-15(10)7-8-4-2-1-3-5-8/h1-6H,7,12H2,(H2,13,16)
• InChIKey: PQTZUUPRPOFTPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-benzyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 5-amino-1-benzylpyrazole-4-carboxamide
• Synonyms: 5-Amino-1-benzyl-1H-pyrazole-4-carboxamide

Database IDs

• CAS Number: 56156-22-0
• MDL Number: MFCD01208345
• PubChem SID: 160997719
• PubChem CID: 8024282

CALCULATED PROPERTIES

• Acid pKa: 13.361018
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.886233
• LogD (pH = 7.4): 0.88658035
• Log P: 0.88658434
• Molar Refractivity: 72.6061 cm^3
• Polarizability: 22.474379 Å^3
• Polar Surface Area: 86.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%