3-tert-butyl-1-[(2,4-dichlorophenyl)methyl]-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 82175
• Molecular Formular: C15H16Cl2N2O2
• Molecular Mass: 327.20574
• Monoisotopic Mass: 326.05888312
• SMILES: n1c(cc(n1Cc1ccc(cc1Cl)Cl)C(=O)O)C(C)(C)C
• Canonical SMILES: Clc1ccc(c(c1)Cl)Cn1nc(cc1C(=O)O)C(C)(C)C
• InChI: InChI=1S/C15H16Cl2N2O2/c1-15(2,3)13-7-12(14(20)21)19(18-13)8-9-4-5-10(16)6-11(9)17/h4-7H,8H2,1-3H3,(H,20,21)
• InChIKey: VQNZMDMWUNBVGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-1-[(2,4-dichlorophenyl)methyl]-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-tert-butyl-2-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxylic acid
• Synonyms: 3-(tert-Butyl)-5-carboxy-1-(2,4-dichlorobenzyl)-1H-pyrazole; 1-{[3-(tert-Butyl)-5-carboxy-1H-pyrazol-1-yl]methyl}-2,4-dichlorobenzene; 3-(tert-Butyl)-1-(2,4-dichlorobenzyl)-1H-pyrazole-5-carboxylic acid

Database IDs

• CAS Number: 306937-02-0
• MDL Number: MFCD01571367
• PubChem SID: 162069294
• PubChem CID: 2735666

CALCULATED PROPERTIES

• Acid pKa: 3.2911274
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6328366
• LogD (pH = 7.4): 1.4103147
• Log P: 4.842159
• Molar Refractivity: 94.6112 cm^3
• Polarizability: 31.915794 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-148°C

Safety Information

• Storage Warning: Irritant