2-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)acetic acid

• ChemBase ID: 34976
• Molecular Formular: C6H6ClN3O4
• Molecular Mass: 219.58254
• Monoisotopic Mass: 219.00468337
• SMILES: c1(c(c(n(n1)CC(=O)O)C)Cl)[N+](=O)[O-]
• Canonical SMILES: OC(=O)Cn1nc(c(c1C)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C6H6ClN3O4/c1-3-5(7)6(10(13)14)8-9(3)2-4(11)12/h2H2,1H3,(H,11,12)
• InChIKey: ARQFVRQZKJYVKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)acetic acid
• IUPAC Traditional name: (4-chloro-5-methyl-3-nitropyrazol-1-yl)acetic acid
• Synonyms: (4-Chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-acetic acid; (4-Chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)acetic acid

Database IDs

• CAS Number: 351996-53-7
• MDL Number: MFCD01234201
• PubChem SID: 160998283
• PubChem CID: 1279585

CALCULATED PROPERTIES

• Acid pKa: 2.544302
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5143642
• LogD (pH = 7.4): -2.2843392
• Log P: 1.2171369
• Molar Refractivity: 57.6345 cm^3
• Polarizability: 17.312922 Å^3
• Polar Surface Area: 98.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false