2-[1-(6-chloropyridazin-3-yl)-3,5-dimethyl-1H-pyrazol-4-yl]-5-methoxybenzoic acid

• ChemBase ID: 78953
• Molecular Formular: C17H15ClN4O3
• Molecular Mass: 358.779
• Monoisotopic Mass: 358.08326804
• SMILES: n1(c2ccc(nn2)Cl)nc(C)c(c1C)c1ccc(cc1C(=O)O)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)O)c1c(C)nn(c1C)c1ccc(nn1)Cl
• InChI: InChI=1S/C17H15ClN4O3/c1-9-16(12-5-4-11(25-3)8-13(12)17(23)24)10(2)22(21-9)15-7-6-14(18)19-20-15/h4-8H,1-3H3,(H,23,24)
• InChIKey: CMCVBGMOQQANJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(6-chloropyridazin-3-yl)-3,5-dimethyl-1H-pyrazol-4-yl]-5-methoxybenzoic acid
• IUPAC Traditional name: 2-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]-5-methoxybenzoic acid
• Synonyms: 2-[1-(6-chloropyridazin-3-yl)-3,5-dimethyl-1H-pyrazol-4-yl]-5-methoxybenzoic acid

Database IDs

• MDL Number: MFCD00112259
• PubChem SID: 162043716
• PubChem CID: 6409782

CALCULATED PROPERTIES

• Acid pKa: 3.3876708
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5929914
• LogD (pH = 7.4): -0.6636615
• Log P: 2.470998
• Molar Refractivity: 96.9025 cm^3
• Polarizability: 36.242104 Å^3
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true