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

• ChemBase ID: 122253
• Molecular Formular: C4H4ClN3O3
• Molecular Mass: 177.54586
• Monoisotopic Mass: 176.99411868
• SMILES: c1(c(cn(n1)CO)Cl)[N+](=O)[O-]
• Canonical SMILES: OCn1cc(c(n1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C4H4ClN3O3/c5-3-1-7(2-9)6-4(3)8(10)11/h1,9H,2H2
• InChIKey: MRWJHTWUGHYVHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216606
• PubChem CID: 7172185

CALCULATED PROPERTIES

• Acid pKa: 13.07492
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9595912
• LogD (pH = 7.4): 0.95959026
• Log P: 0.9595912
• Molar Refractivity: 48.5062 cm^3
• Polarizability: 13.759696 Å^3
• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true