2-(4-chloro-3-nitro-1H-pyrazol-1-yl)acetic acid

• ChemBase ID: 278299
• Molecular Formular: C5H4ClN3O4
• Molecular Mass: 205.55596
• Monoisotopic Mass: 204.9890333
• SMILES: c1(c(cn(n1)CC(=O)O)Cl)[N+](=O)[O-]
• Canonical SMILES: OC(=O)Cn1cc(c(n1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C5H4ClN3O4/c6-3-1-8(2-4(10)11)7-5(3)9(12)13/h1H,2H2,(H,10,11)
• InChIKey: UFSKQIACMFKXSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-3-nitro-1H-pyrazol-1-yl)acetic acid
• IUPAC Traditional name: (4-chloro-3-nitropyrazol-1-yl)acetic acid
• Synonyms: 2-(4-chloro-3-nitro-1H-pyrazol-1-yl)acetic acid

Database IDs

• MDL Number: MFCD01114879
• PubChem SID: 164334209
• PubChem CID: 3157343

CALCULATED PROPERTIES

• Acid pKa: 2.3218455
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0009
• LogD (pH = 7.4): -2.499789
• Log P: 1.0175756
• Molar Refractivity: 53.489 cm^3
• Polarizability: 15.600183 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.377

Product Information

• Purity: 95%