4-chloro-2-[5-(furan-2-yl)-1H-pyrazol-3-yl]phenol

• ChemBase ID: 271719
• Molecular Formular: C13H9ClN2O2
• Molecular Mass: 260.67576
• Monoisotopic Mass: 260.03525522
• SMILES: c1(cc(n[nH]1)c1c(ccc(c1)Cl)O)c1occc1
• Canonical SMILES: Clc1ccc(c(c1)c1n[nH]c(c1)c1ccco1)O
• InChI: InChI=1S/C13H9ClN2O2/c14-8-3-4-12(17)9(6-8)10-7-11(16-15-10)13-2-1-5-18-13/h1-7,17H,(H,15,16)
• InChIKey: DBFZTTDBQHHVGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-[5-(furan-2-yl)-1H-pyrazol-3-yl]phenol
• IUPAC Traditional name: 4-chloro-2-[5-(furan-2-yl)-1H-pyrazol-3-yl]phenol
• Synonyms: 4-chloro-2-[5-(furan-2-yl)-1H-pyrazol-3-yl]phenol

Database IDs

• MDL Number: MFCD03962569
• PubChem SID: 164327629
• PubChem CID: 6262436

CALCULATED PROPERTIES

• Acid pKa: 8.047784
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2372198
• LogD (pH = 7.4): 3.150997
• Log P: 3.238458
• Molar Refractivity: 68.6999 cm^3
• Polarizability: 28.368801 Å^3
• Polar Surface Area: 62.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 3.942

Product Information

• Purity: 95%