(5-chloro-4-nitro-1H-pyrazol-3-yl)methanol

• ChemBase ID: 799774
• Molecular Formular: C4H4ClN3O3
• Molecular Mass: 177.54586
• Monoisotopic Mass: 176.99411868
• SMILES: C(O)c1n[nH]c(c1[N+](=O)[O-])Cl
• Canonical SMILES: OCc1n[nH]c(c1[N+](=O)[O-])Cl
• InChI: InChI=1S/C4H4ClN3O3/c5-4-3(8(10)11)2(1-9)6-7-4/h9H,1H2,(H,6,7)
• InChIKey: DVCZGSGHLWFJMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chloro-4-nitro-1H-pyrazol-3-yl)methanol
• IUPAC Traditional name: (5-chloro-4-nitro-1H-pyrazol-3-yl)methanol
• Synonyms: (5-chloro-4-nitro-1H-pyrazol-3-yl)methanol

CALCULATED PROPERTIES

• Acid pKa: 8.334392
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.15002853
• LogD (pH = 7.4): -0.19595928
• Log P: -0.14940855
• Molar Refractivity: 37.1655 cm^3
• Polarizability: 13.759024 Å^3
• Polar Surface Area: 92.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%