1-cyclopentyl-3-nitro-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 283532
• Molecular Formular: C9H11N3O4
• Molecular Mass: 225.20134
• Monoisotopic Mass: 225.07495585
• SMILES: c1(nn(c(c1)C(=O)O)C1CCCC1)[N+](=O)[O-]
• Canonical SMILES: OC(=O)c1cc(nn1C1CCCC1)[N+](=O)[O-]
• InChI: InChI=1S/C9H11N3O4/c13-9(14)7-5-8(12(15)16)10-11(7)6-3-1-2-4-6/h5-6H,1-4H2,(H,13,14)
• InChIKey: AAOKOARUVYPHDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-3-nitro-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 2-cyclopentyl-5-nitropyrazole-3-carboxylic acid
• Synonyms: 1-cyclopentyl-3-nitro-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD06805253
• PubChem SID: 180669063
• PubChem CID: 19619917

CALCULATED PROPERTIES

• Acid pKa: 3.4254808
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.195355
• LogD (pH = 7.4): -1.5284994
• Log P: 1.8678335
• Molar Refractivity: 66.1465 cm^3
• Polarizability: 19.965673 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.552

Product Information

• Purity: 95%