4-nitro-1-[(1r,3r,5r,7r)-adamantan-2-yl]-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 60322
• Molecular Formular: C14H17N3O4
• Molecular Mass: 291.30248
• Monoisotopic Mass: 291.12190604
• SMILES: n1(cc(c(n1)C(=O)O)[N+](=O)[O-])C1[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3
• Canonical SMILES: [O-][N+](=O)c1cn(nc1C(=O)O)C1[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3
• InChI: InChI=1S/C14H17N3O4/c18-14(19)12-11(17(20)21)6-16(15-12)13-9-2-7-1-8(4-9)5-10(13)3-7/h6-10,13H,1-5H2,(H,18,19)/t7-,8+,9-,10+,13?
• InChIKey: XFKAVEXMZMQGBI-VWBJNAOPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-1-[(1r,3r,5r,7r)-adamantan-2-yl]-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-nitro-1-[(1r,3r,5r,7r)-adamantan-2-yl]pyrazole-3-carboxylic acid
• Synonyms: 1-(2-Adamantyl)-4-nitro-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD19103339
• PubChem SID: 162026063
• PubChem CID: 53371443

CALCULATED PROPERTIES

• Acid pKa: 3.4297485
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5012154
• LogD (pH = 7.4): -0.8348789
• Log P: 2.5603259
• Molar Refractivity: 84.6205 cm^3
• Polarizability: 27.638746 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false