3-[3-methoxy-4-(propan-2-yloxy)phenyl]-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 124028
• Molecular Formular: C14H16N2O4
• Molecular Mass: 276.28784
• Monoisotopic Mass: 276.111007
• SMILES: c1(cc(n[nH]1)c1cc(c(OC(C)C)cc1)OC)C(=O)O
• Canonical SMILES: COc1cc(ccc1OC(C)C)c1n[nH]c(c1)C(=O)O
• InChI: InChI=1S/C14H16N2O4/c1-8(2)20-12-5-4-9(6-13(12)19-3)10-7-11(14(17)18)16-15-10/h4-8H,1-3H3,(H,15,16)(H,17,18)
• InChIKey: GYOGAKQRQOCCQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-methoxy-4-(propan-2-yloxy)phenyl]-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-(4-isopropoxy-3-methoxyphenyl)-2H-pyrazole-3-carboxylic acid
• Synonyms: 3-(4-isopropoxy-3-methoxyphenyl)-1H-pyrazole-5-carboxylic acid

Database IDs

• PubChem SID: 162218381
• PubChem CID: 45588611

CALCULATED PROPERTIES

• Acid pKa: 3.4909122
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.34119457
• LogD (pH = 7.4): -1.0331305
• Log P: 2.34613
• Molar Refractivity: 73.7371 cm^3
• Polarizability: 29.143919 Å^3
• Polar Surface Area: 84.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true