4-nitro-5-propyl-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 266148
• Molecular Formular: C7H9N3O4
• Molecular Mass: 199.16406
• Monoisotopic Mass: 199.05930578
• SMILES: c1(c(n[nH]c1CCC)C(=O)O)[N+](=O)[O-]
• Canonical SMILES: CCCc1[nH]nc(c1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C7H9N3O4/c1-2-3-4-6(10(13)14)5(7(11)12)9-8-4/h2-3H2,1H3,(H,8,9)(H,11,12)
• InChIKey: WTLTYNIWFANVBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-5-propyl-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-nitro-5-propyl-1H-pyrazole-3-carboxylic acid
• Synonyms: 4-nitro-5-propyl-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD09053119
• PubChem SID: 164322058
• PubChem CID: 16780612

CALCULATED PROPERTIES

• Acid pKa: 3.436714
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.62491494
• LogD (pH = 7.4): -1.9653162
• Log P: 1.4274997
• Molar Refractivity: 48.229 cm^3
• Polarizability: 17.04566 Å^3
• Polar Surface Area: 111.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 1.493

Product Information

• Purity: 95%