5-(furan-2-yl)-1-methyl-1H-pyrazole-3-carbonyl chloride

• ChemBase ID: 92497
• Molecular Formular: C9H7ClN2O2
• Molecular Mass: 210.61708
• Monoisotopic Mass: 210.01960515
• SMILES: o1c(ccc1)c1cc(nn1C)C(=O)Cl
• Canonical SMILES: Cn1nc(cc1c1ccco1)C(=O)Cl
• InChI: InChI=1S/C9H7ClN2O2/c1-12-7(8-3-2-4-14-8)5-6(11-12)9(10)13/h2-5H,1H3
• InChIKey: RAYIOTXFHIKMIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(furan-2-yl)-1-methyl-1H-pyrazole-3-carbonyl chloride
• IUPAC Traditional name: 5-(furan-2-yl)-1-methylpyrazole-3-carbonyl chloride
• Synonyms: 5-(2-furyl)-1-methyl-1H-pyrazole-3-carbonyl chloride; 5-(2-Furyl)-1-methyl-1H-pyrazole-3-carbonyl chloride 97%

Database IDs

• CAS Number: 876316-47-1
• MDL Number: MFCD08271946
• PubChem SID: 162079195
• PubChem CID: 18525800

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6053418
• LogD (pH = 7.4): 1.6053419
• Log P: 1.6053419
• Molar Refractivity: 63.1087 cm^3
• Polarizability: 20.510693 Å^3
• Polar Surface Area: 48.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%