4-[4-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-6-propylbenzene-1,3-diol

• ChemBase ID: 181161
• Molecular Formular: C19H18N2O4
• Molecular Mass: 338.35722
• Monoisotopic Mass: 338.12665707
• SMILES: c1(c(c2cc3c(OCO3)cc2)c[nH]n1)c1c(cc(c(c1)CCC)O)O
• Canonical SMILES: CCCc1cc(c(cc1O)O)c1n[nH]cc1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H18N2O4/c1-2-3-12-6-13(16(23)8-15(12)22)19-14(9-20-21-19)11-4-5-17-18(7-11)25-10-24-17/h4-9,22-23H,2-3,10H2,1H3,(H,20,21)
• InChIKey: RPXJSZKQTKJXBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-6-propylbenzene-1,3-diol
• IUPAC Traditional name: 4-[4-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-6-propylbenzene-1,3-diol

Database IDs

• PubChem SID: 164237071
• PubChem CID: 5403774

CALCULATED PROPERTIES

• Acid pKa: 8.749065
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.3760953
• LogD (pH = 7.4): 4.357463
• Log P: 4.3763924
• Molar Refractivity: 93.6177 cm^3
• Polarizability: 38.16193 Å^3
• Polar Surface Area: 87.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds