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

• ChemBase ID: 43742
• Molecular Formular: C10H10N4O
• Molecular Mass: 202.2126
• Monoisotopic Mass: 202.08546096
• SMILES: c1(c(cnn1c1ccccc1)C(=O)N)N
• Canonical SMILES: NC(=O)c1cnn(c1N)c1ccccc1
• InChI: InChI=1S/C10H10N4O/c11-9-8(10(12)15)6-13-14(9)7-4-2-1-3-5-7/h1-6H,11H2,(H2,12,15)
• InChIKey: UBKSUPKIDNXMMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-phenyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 5-amino-1-phenylpyrazole-4-carboxamide
• Synonyms: 5-Amino-1-phenyl-4-pyrazolecarboxamide; NSC 11602; NSC 50566; 5-Amino-1-phenylpyrazole-4-carboxamide; 5-Amino-1-phenyl-1H-pyrazole-4-carboxamide; 5-氨基-1-苯基吡唑-4-甲酰胺

Database IDs

• CAS Number: 50427-77-5
• MDL Number: MFCD00020732
• PubChem SID: 162048505
• PubChem CID: 1802

CALCULATED PROPERTIES

• Acid pKa: 13.263172
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8199022
• LogD (pH = 7.4): 0.8200681
• Log P: 0.8200697
• Molar Refractivity: 57.4518 cm^3
• Polarizability: 21.378048 Å^3
• Polar Surface Area: 86.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: >190°C; 167-170 °C (dec.)(lit.); 168 - 170°C; 169 - 172 °C; 169-172°C
• Hydrophobicity(logP): 0.662

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >95%; 95%; 98%
• Empirical Formula (Hill Notation): C10H10N4O

DETAILS

Toronto Research Chemicals - A626225

Used as a heterocyclic scaffold

REFERENCES

• Matysiak, J., et al.: Bioorg. Med. Chem., 11, 2285 (2003)
• Das, J., et al.: Bioorg. Med. Chem. Lett., 18, 2652 (2003)