4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrazol-1-yl]benzoic acid

• ChemBase ID: 249490
• Molecular Formular: C16H18N2O4
• Molecular Mass: 302.32512
• Monoisotopic Mass: 302.12665707
• SMILES: n1(nc(c(c1C)CCC(=O)OC)C)c1ccc(C(=O)O)cc1
• Canonical SMILES: COC(=O)CCc1c(C)nn(c1C)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C16H18N2O4/c1-10-14(8-9-15(19)22-3)11(2)18(17-10)13-6-4-12(5-7-13)16(20)21/h4-7H,8-9H2,1-3H3,(H,20,21)
• InChIKey: DPACGCBBUBERRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrazol-1-yl]benzoic acid
• IUPAC Traditional name: 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoic acid
• Synonyms: 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrazol-1-yl]benzoic acid

Database IDs

• MDL Number: MFCD06655849
• PubChem SID: 164305400
• PubChem CID: 4962425

CALCULATED PROPERTIES

• Acid pKa: 4.6103578
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3261278
• LogD (pH = 7.4): -0.44889516
• Log P: 2.1479537
• Molar Refractivity: 82.0948 cm^3
• Polarizability: 31.402609 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 2.656

Product Information

• Purity: 95%