1-phenyl-5-propyl-1H-pyrazole-4-carbonyl chloride

• ChemBase ID: 76361
• Molecular Formular: C13H13ClN2O
• Molecular Mass: 248.70812
• Monoisotopic Mass: 248.07164073
• SMILES: n1cc(c(n1c1ccccc1)CCC)C(=O)Cl
• Canonical SMILES: CCCc1c(cnn1c1ccccc1)C(=O)Cl
• InChI: InChI=1S/C13H13ClN2O/c1-2-6-12-11(13(14)17)9-15-16(12)10-7-4-3-5-8-10/h3-5,7-9H,2,6H2,1H3
• InChIKey: WGSJOUNRMCLMHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-5-propyl-1H-pyrazole-4-carbonyl chloride
• IUPAC Traditional name: 1-phenyl-5-propylpyrazole-4-carbonyl chloride
• Synonyms: 1-Phenyl-5-n-propylpyrazole-4-carbonyl chloride

Database IDs

• CAS Number: 175137-15-2
• MDL Number: MFCD00173865
• PubChem SID: 162041267
• PubChem CID: 3775717

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.416614
• LogD (pH = 7.4): 3.416629
• Log P: 3.4166293
• Molar Refractivity: 69.8091 cm^3
• Polarizability: 26.59887 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant