1-benzyl-3-(3,4-dimethoxyphenyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 242682
• Molecular Formular: C19H18N2O4
• Molecular Mass: 338.35722
• Monoisotopic Mass: 338.12665707
• SMILES: c1(c(nn(c1)Cc1ccccc1)c1cc(c(cc1)OC)OC)C(=O)O
• Canonical SMILES: COc1cc(ccc1OC)c1nn(cc1C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C19H18N2O4/c1-24-16-9-8-14(10-17(16)25-2)18-15(19(22)23)12-21(20-18)11-13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3,(H,22,23)
• InChIKey: YCNWUPUPMGWWAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-(3,4-dimethoxyphenyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-benzyl-3-(3,4-dimethoxyphenyl)pyrazole-4-carboxylic acid
• Synonyms: 1-benzyl-3-(3,4-dimethoxyphenyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD06372761
• PubChem SID: 164298592
• PubChem CID: 4961671

CALCULATED PROPERTIES

• Acid pKa: 3.3732991
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3788418
• LogD (pH = 7.4): 0.0891504
• Log P: 3.500895
• Molar Refractivity: 104.5208 cm^3
• Polarizability: 36.805485 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 3.049

Product Information

• Purity: 95%