4-nitro-1-propyl-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 283558
• Molecular Formular: C7H9N3O4
• Molecular Mass: 199.16406
• Monoisotopic Mass: 199.05930578
• SMILES: c1(c(nn(c1)CCC)C(=O)O)[N+](=O)[O-]
• Canonical SMILES: CCCn1nc(c(c1)[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C7H9N3O4/c1-2-3-9-4-5(10(13)14)6(8-9)7(11)12/h4H,2-3H2,1H3,(H,11,12)
• InChIKey: ZXPACPBEJCIEMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-1-propyl-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-nitro-1-propylpyrazole-3-carboxylic acid
• Synonyms: 4-nitro-1-propyl-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD04970194
• PubChem SID: 180669089
• PubChem CID: 19620842

CALCULATED PROPERTIES

• Acid pKa: 3.4301765
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7948476
• LogD (pH = 7.4): -2.1312375
• Log P: 1.2638537
• Molar Refractivity: 58.4429 cm^3
• Polarizability: 17.04327 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.768

Product Information

• Purity: 95%