2-methyl-1-(3-nitro-1H-pyrazol-1-yl)propan-2-ol

• ChemBase ID: 276946
• Molecular Formular: C7H11N3O3
• Molecular Mass: 185.18054
• Monoisotopic Mass: 185.08004123
• SMILES: c1([N+](=O)[O-])nn(cc1)CC(O)(C)C
• Canonical SMILES: CC(Cn1ccc(n1)[N+](=O)[O-])(O)C
• InChI: InChI=1S/C7H11N3O3/c1-7(2,11)5-9-4-3-6(8-9)10(12)13/h3-4,11H,5H2,1-2H3
• InChIKey: NJRBOBSBHMHKFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14594920
• PubChem SID: 164332856
• PubChem CID: 54594440

CALCULATED PROPERTIES

• Acid pKa: 14.864488
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.94259727
• LogD (pH = 7.4): 0.94259727
• Log P: 0.94259727
• Molar Refractivity: 57.9489 cm^3
• Polarizability: 17.053463 Å^3
• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.215

Product Information

• Purity: 95%