1H,10bH-pyrazolo[1,5-c]quinazoline-5-thiol

• ChemBase ID: 232515
• Molecular Formular: C10H9N3S
• Molecular Mass: 203.26356
• Monoisotopic Mass: 203.0517183
• SMILES: N12C(=Nc3c(C1CC=N2)cccc3)S
• Canonical SMILES: SC1=Nc2ccccc2C2N1N=CC2
• InChI: InChI=1S/C10H9N3S/c14-10-12-8-4-2-1-3-7(8)9-5-6-11-13(9)10/h1-4,6,9H,5H2,(H,12,14)
• InChIKey: KHNGLFNKVNNTKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,10bH-pyrazolo[1,5-c]quinazoline-5-thiol
• IUPAC Traditional name: 1H,10bH-pyrazolo[1,5-c]quinazoline-5-thiol
• Synonyms: 1,10b-dihydropyrazolo[1,5-c]quinazoline-5-thiol

Database IDs

• MDL Number: MFCD06654944
• PubChem SID: 164288425
• PubChem CID: 3370511

CALCULATED PROPERTIES

• Acid pKa: 6.6902146
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4120386
• LogD (pH = 7.4): 2.0622025
• Log P: 2.5981944
• Molar Refractivity: 59.917 cm^3
• Polarizability: 21.8856 Å^3
• Polar Surface Area: 27.96 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 1.271

Product Information

• Purity: 95%