4-chloro-6-[4-(piperazin-1-yl)-1H-pyrazol-5-yl]benzene-1,3-diol

• ChemBase ID: 4753
• Molecular Formular: C13H15ClN4O2
• Molecular Mass: 294.7368
• Monoisotopic Mass: 294.08835342
• SMILES: Clc1c(O)cc(O)c(c1)c1[nH]ncc1N1CCNCC1
• Canonical SMILES: Oc1cc(O)c(cc1c1[nH]ncc1N1CCNCC1)Cl
• InChI: InChI=1S/C13H15ClN4O2/c14-9-5-8(11(19)6-12(9)20)13-10(7-16-17-13)18-3-1-15-2-4-18/h5-7,15,19-20H,1-4H2,(H,16,17)
• InChIKey: RFPHEBUOQYYPDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-[4-(piperazin-1-yl)-1H-pyrazol-5-yl]benzene-1,3-diol
• IUPAC Traditional name: 4-chloro-6-[4-(piperazin-1-yl)-2H-pyrazol-3-yl]benzene-1,3-diol
• Synonyms: 4-CHLORO-6-(4-PIPERAZIN-1-YL-1H-PYRAZOL-5-YL)BENZENE-1,3-DIOL

Database IDs

• PubChem SID: 99443571; 160968185
• PubChem CID: 9796161

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.935701
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.4583586
• LogD (pH = 7.4): 0.09211423
• Log P: 0.4315976
• Molar Refractivity: 78.7097 cm^3
• Polarizability: 30.47142 Å^3
• Polar Surface Area: 84.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.44
• LOG S: -2.56
• Solubility (Water): 8.20e-01 g/l

DETAILS

DrugBank - DB07100

Drug information: experimental