4-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)benzoic acid

• ChemBase ID: 17257
• Molecular Formular: C14H16N2O2
• Molecular Mass: 244.28904
• Monoisotopic Mass: 244.12117776
• SMILES: n1(c2ccc(cc2)C(=O)O)c(c(c(n1)C)CC)C
• Canonical SMILES: CCc1c(C)nn(c1C)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H16N2O2/c1-4-13-9(2)15-16(10(13)3)12-7-5-11(6-8-12)14(17)18/h5-8H,4H2,1-3H3,(H,17,18)
• InChIKey: GHFKRELXCJQVNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)benzoic acid
• IUPAC Traditional name: 4-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzoic acid
• Synonyms: 4-(4-Ethyl-3,5-dimethyl-pyrazol-1-yl)-benzoic acid

Database IDs

• MDL Number: MFCD06751860
• PubChem SID: 160980564
• PubChem CID: 3159708

CALCULATED PROPERTIES

• Acid pKa: 4.6164412
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0603638
• LogD (pH = 7.4): 0.2852506
• Log P: 2.8749905
• Molar Refractivity: 71.0593 cm^3
• Polarizability: 26.856575 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false