4-{4-[4-(3-aminopropoxy)phenyl]-1H-pyrazol-5-yl}-6-chlorobenzene-1,3-diol

• ChemBase ID: 5673
• Molecular Formular: C18H18ClN3O3
• Molecular Mass: 359.80682
• Monoisotopic Mass: 359.10366913
• SMILES: c1(c(cc(c(c1)O)c1c(cn[nH]1)c1ccc(cc1)OCCCN)Cl)O
• Canonical SMILES: NCCCOc1ccc(cc1)c1cn[nH]c1c1cc(Cl)c(cc1O)O
• InChI: InChI=1S/C18H18ClN3O3/c19-15-8-13(16(23)9-17(15)24)18-14(10-21-22-18)11-2-4-12(5-3-11)25-7-1-6-20/h2-5,8-10,23-24H,1,6-7,20H2,(H,21,22)
• InChIKey: XDDGJOIYZAMLBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[4-(3-aminopropoxy)phenyl]-1H-pyrazol-5-yl}-6-chlorobenzene-1,3-diol
• IUPAC Traditional name: 4-{4-[4-(3-aminopropoxy)phenyl]-2H-pyrazol-3-yl}-6-chlorobenzene-1,3-diol
• Synonyms: 4-{4-[4-(3-AMINOPROPOXY)PHENYL]-1H-PYRAZOL-5-YL}-6-CHLOROBENZENE-1,3-DIOL

Database IDs

• PubChem SID: 99444516; 160969100
• PubChem CID: 5327092

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.855036
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.21934554
• LogD (pH = 7.4): 1.1602005
• Log P: 1.4911257
• Molar Refractivity: 97.9403 cm^3
• Polarizability: 39.841656 Å^3
• Polar Surface Area: 104.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.8
• LOG S: -3.9
• Solubility (Water): 4.53e-02 g/l

DETAILS

DrugBank - DB08045

Drug information: experimental