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65950-99-4 molecular structure
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2-(hydroxymethyl)-5H,6H-pyrazolo[1,5-c]quinazolin-5-one

ChemBase ID: 129009
Molecular Formular: C11H9N3O2
Molecular Mass: 215.20806
Monoisotopic Mass: 215.06947654
SMILES and InChIs

SMILES:
OCc1cc2c3ccccc3[nH]c(=O)n2n1
Canonical SMILES:
OCc1nn2c(c1)c1ccccc1[nH]c2=O
InChI:
InChI=1S/C11H9N3O2/c15-6-7-5-10-8-3-1-2-4-9(8)12-11(16)14(10)13-7/h1-5,15H,6H2,(H,12,16)
InChIKey:
XLUKOGNIEDDIMV-UHFFFAOYSA-N

Cite this record

CBID:129009 http://www.chembase.cn/molecule-129009.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(hydroxymethyl)-5H,6H-pyrazolo[1,5-c]quinazolin-5-one
IUPAC Traditional name
pirquinozol
Synonyms
Pirquinozol
CAS Number
65950-99-4
PubChem SID
162223311
PubChem CID
47783
Chemspider ID
11317704
KEGG ID
D05516
Unique Ingredient Identifier
D16HG4V2UC
Wikipedia Title
Pirquinozol

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.6937275  H Acceptors
H Donor LogD (pH = 5.5) 0.5939714 
LogD (pH = 7.4) 0.59376425  Log P 0.593974 
Molar Refractivity 59.3969 cm3 Polarizability 22.833975 Å3
Polar Surface Area 67.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Bioassay(PubChem)
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Legal Status
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DETAILS

DETAILS

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REFERENCES

REFERENCES

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PATENTS

PATENTS

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