5-(2,4-dichlorophenyl)-4H-pyrazole-3-carboxylic acid

• ChemBase ID: 73596
• Molecular Formular: C10H6Cl2N2O2
• Molecular Mass: 257.07284
• Monoisotopic Mass: 255.9806328
• SMILES: N1=C(CC(=N1)c1ccc(cc1Cl)Cl)C(=O)O
• Canonical SMILES: Clc1ccc(c(c1)Cl)C1=NN=C(C1)C(=O)O
• InChI: InChI=1S/C10H6Cl2N2O2/c11-5-1-2-6(7(12)3-5)8-4-9(10(15)16)14-13-8/h1-3H,4H2,(H,15,16)
• InChIKey: XIIWVKRSUJCVRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,4-dichlorophenyl)-4H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-(2,4-dichlorophenyl)-4H-pyrazole-3-carboxylic acid
• Synonyms: 5-(2,4-Dichlorophenyl)-4H-pyrazole-3-carboxylic acid

Database IDs

• CAS Number: 78874-27-8
• MDL Number: MFCD06245447
• PubChem SID: 162038515
• PubChem CID: 2771767

CALCULATED PROPERTIES

• Acid pKa: 2.9339676
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.466829
• LogD (pH = 7.4): -0.49274594
• Log P: 2.9891927
• Molar Refractivity: 60.2747 cm^3
• Polarizability: 22.821573 Å^3
• Polar Surface Area: 62.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant