1-(3,5-dichlorophenyl)-5-propyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 86404
• Molecular Formular: C13H12Cl2N2O2
• Molecular Mass: 299.15258
• Monoisotopic Mass: 298.02758299
• SMILES: n1cc(c(n1c1cc(cc(c1)Cl)Cl)CCC)C(=O)O
• Canonical SMILES: CCCc1c(cnn1c1cc(Cl)cc(c1)Cl)C(=O)O
• InChI: InChI=1S/C13H12Cl2N2O2/c1-2-3-12-11(13(18)19)7-16-17(12)10-5-8(14)4-9(15)6-10/h4-7H,2-3H2,1H3,(H,18,19)
• InChIKey: CIAUICOJDLJNBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dichlorophenyl)-5-propyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(3,5-dichlorophenyl)-5-propylpyrazole-4-carboxylic acid
• Synonyms: 4-Carboxy-1-(3,5-dichlorophenyl)-5-propyl-1H-pyrazole; 1-(3,5-Dichlorophenyl)-5-propyl-1H-pyrazole-4-carboxylic acid

Database IDs

• CAS Number: 306936-60-7
• MDL Number: MFCD02677727
• PubChem SID: 162073520
• PubChem CID: 2743017

CALCULATED PROPERTIES

• Acid pKa: 3.245017
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8442123
• LogD (pH = 7.4): 0.651762
• Log P: 4.091389
• Molar Refractivity: 75.5602 cm^3
• Polarizability: 28.980816 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169-171°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%