4-chloro-1H-pyrazole-3-carbaldehyde

• ChemBase ID: 15041
• Molecular Formular: C4H3ClN2O
• Molecular Mass: 130.53242
• Monoisotopic Mass: 129.99339041
• SMILES: c1(c(n[nH]c1)C=O)Cl
• Canonical SMILES: Clc1c[nH]nc1C=O
• InChI: InChI=1S/C4H3ClN2O/c5-3-1-6-7-4(3)2-8/h1-2H,(H,6,7)
• InChIKey: JCXMSYLXHJLALJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1H-pyrazole-3-carbaldehyde
• IUPAC Traditional name: 4-chloro-1H-pyrazole-3-carbaldehyde
• Synonyms: 4-Chloro-3-formylpyrazole; 4-Chloro-3-formyl-1H-pyrazole; 4-Chloro-1H-pyrazole-3-carboxaldehyde; 4-Chloro-1H-pyrazole-3-carbaldehyde

Database IDs

• CAS Number: 623570-54-7
• MDL Number: MFCD00110641
• PubChem SID: 160978348
• PubChem CID: 2761026

CALCULATED PROPERTIES

• Acid pKa: 10.0767565
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2685081
• LogD (pH = 7.4): 1.2676135
• Log P: 1.26852
• Molar Refractivity: 30.749 cm^3
• Polarizability: 11.076994 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%; 98%

DETAILS

Toronto Research Chemicals - C379890

Used in the preparation of urea derivatives as bombesin antagonists.

REFERENCES

• Purchase, T., et al.: Bioorg. Med. Chem., 5, 739 (1997)