1-(4-methoxyphenyl)-5-methyl-1H-pyrazole-4-carbonyl chloride

• ChemBase ID: 80459
• Molecular Formular: C12H11ClN2O2
• Molecular Mass: 250.68094
• Monoisotopic Mass: 250.05090528
• SMILES: O(c1ccc(cc1)n1c(c(cn1)C(=O)Cl)C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(=O)Cl
• InChI: InChI=1S/C12H11ClN2O2/c1-8-11(12(13)16)7-14-15(8)9-3-5-10(17-2)6-4-9/h3-7H,1-2H3
• InChIKey: BJGXXQTZIKOIGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-5-methyl-1H-pyrazole-4-carbonyl chloride
• IUPAC Traditional name: 1-(4-methoxyphenyl)-5-methylpyrazole-4-carbonyl chloride
• Synonyms: 4-[4-(Chlorocarbonyl)-5-methyl-1H-pyrazol-1-yl]anisole; 4-(Chlorocarbonyl)-1-(4-methoxyphenyl)-5-methyl-1H-pyrazole; 1-(4-Methoxyphenyl)-5-methyl-1H-pyrazole-4-carbonyl chloride

Database IDs

• CAS Number: 306934-94-1
• MDL Number: MFCD02681971
• PubChem SID: 162067579
• PubChem CID: 2776138

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2918494
• LogD (pH = 7.4): 2.2918668
• Log P: 2.291867
• Molar Refractivity: 67.1473 cm^3
• Polarizability: 25.449575 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 97%