1-methyl-4-nitro-3-(propan-2-yl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 283563
• Molecular Formular: C8H11N3O4
• Molecular Mass: 213.19064
• Monoisotopic Mass: 213.07495585
• SMILES: c1(c(n(nc1C(C)C)C)C(=O)O)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(nn(c1C(=O)O)C)C(C)C
• InChI: InChI=1S/C8H11N3O4/c1-4(2)5-6(11(14)15)7(8(12)13)10(3)9-5/h4H,1-3H3,(H,12,13)
• InChIKey: XHKULFSSKNIRKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-nitro-3-(propan-2-yl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-isopropyl-2-methyl-4-nitropyrazole-3-carboxylic acid
• Synonyms: 1-methyl-4-nitro-3-(propan-2-yl)-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD06739561
• PubChem SID: 180669094
• PubChem CID: 7174459

CALCULATED PROPERTIES

• Acid pKa: 3.5017023
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6969801
• LogD (pH = 7.4): -2.0814667
• Log P: 1.2935663
• Molar Refractivity: 63.2127 cm^3
• Polarizability: 18.773235 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.827

Product Information

• Purity: 95%