1-[(2,6-dichlorophenyl)methyl]-3-methyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid

• ChemBase ID: 231667
• Molecular Formular: C14H10Cl2N2O2S
• Molecular Mass: 341.2124
• Monoisotopic Mass: 339.98400393
• SMILES: c12c(cc(s2)C(=O)O)c(nn1Cc1c(Cl)cccc1Cl)C
• Canonical SMILES: Clc1cccc(c1Cn1nc(c2c1sc(c2)C(=O)O)C)Cl
• InChI: InChI=1S/C14H10Cl2N2O2S/c1-7-8-5-12(14(19)20)21-13(8)18(17-7)6-9-10(15)3-2-4-11(9)16/h2-5H,6H2,1H3,(H,19,20)
• InChIKey: GJBQMJHARZRPFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,6-dichlorophenyl)methyl]-3-methyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid
• IUPAC Traditional name: 1-[(2,6-dichlorophenyl)methyl]-3-methylthieno[2,3-c]pyrazole-5-carboxylic acid
• Synonyms: 1-(2,6-Dichloro-benzyl)-3-methyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD03988518
• PubChem SID: 164287577
• PubChem CID: 2434768

CALCULATED PROPERTIES

• Acid pKa: 3.3061295
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2254944
• LogD (pH = 7.4): 0.9832958
• Log P: 4.26187
• Molar Refractivity: 93.1734 cm^3
• Polarizability: 31.953619 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 282 - 284°C
• Hydrophobicity(logP): 5.056

Product Information

• Purity: 95%