2-(3-nitro-1H-pyrazol-1-yl)cyclohexan-1-ol

• ChemBase ID: 238016
• Molecular Formular: C9H13N3O3
• Molecular Mass: 211.21782
• Monoisotopic Mass: 211.09569129
• SMILES: c1(nn(cc1)C1C(O)CCCC1)[N+](=O)[O-]
• Canonical SMILES: OC1CCCCC1n1ccc(n1)[N+](=O)[O-]
• InChI: InChI=1S/C9H13N3O3/c13-8-4-2-1-3-7(8)11-6-5-9(10-11)12(14)15/h5-8,13H,1-4H2
• InChIKey: DSPUTYZFIRGJDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-nitro-1H-pyrazol-1-yl)cyclohexan-1-ol
• IUPAC Traditional name: 2-(3-nitropyrazol-1-yl)cyclohexan-1-ol
• Synonyms: 2-(3-nitro-1H-pyrazol-1-yl)cyclohexan-1-ol

Database IDs

• MDL Number: MFCD14594919
• PubChem SID: 164293926
• PubChem CID: 61175477

CALCULATED PROPERTIES

• Acid pKa: 14.44607
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6599145
• LogD (pH = 7.4): 1.6599145
• Log P: 1.6599145
• Molar Refractivity: 64.9753 cm^3
• Polarizability: 19.986462 Å^3
• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 0.909

Product Information

• Purity: 95%