4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol

• ChemBase ID: 183006
• Molecular Formular: C19H18N2O4
• Molecular Mass: 338.35722
• Monoisotopic Mass: 338.12665707
• SMILES: c1(c(c2cc3c(OCCCO3)cc2)c([nH]n1)C)c1c(cc(cc1)O)O
• Canonical SMILES: Oc1ccc(c(c1)O)c1n[nH]c(c1c1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C19H18N2O4/c1-11-18(12-3-6-16-17(9-12)25-8-2-7-24-16)19(21-20-11)14-5-4-13(22)10-15(14)23/h3-6,9-10,22-23H,2,7-8H2,1H3,(H,20,21)
• InChIKey: AJJMKDCAQHLJQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol
• IUPAC Traditional name: 4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol

Database IDs

• PubChem SID: 164238916
• PubChem CID: 16236322

CALCULATED PROPERTIES

• Acid pKa: 8.415272
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.122573
• LogD (pH = 7.4): 3.083385
• Log P: 3.1232538
• Molar Refractivity: 94.5801 cm^3
• Polarizability: 38.16209 Å^3
• Polar Surface Area: 87.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds