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91902-03-3 molecular structure
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7-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-2-ol

ChemBase ID: 250600
Molecular Formular: C13H11N3O
Molecular Mass: 225.24594
Monoisotopic Mass: 225.09021199
SMILES and InChIs

SMILES:
c12n(nc(c2)O)c(cc(n1)c1ccccc1)C
Canonical SMILES:
Oc1nn2c(c1)nc(cc2C)c1ccccc1
InChI:
InChI=1S/C13H11N3O/c1-9-7-11(10-5-3-2-4-6-10)14-12-8-13(17)15-16(9)12/h2-8H,1H3,(H,15,17)
InChIKey:
YHPLVWUWPHQOAW-UHFFFAOYSA-N

Cite this record

CBID:250600 http://www.chembase.cn/molecule-250600.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-2-ol
IUPAC Traditional name
7-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-2-ol
Synonyms
7-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-2-ol
CAS Number
91902-03-3
MDL Number
MFCD07355752
PubChem SID
164306510
PubChem CID
721644

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-14979 external link Add to cart Please log in.
Data Source Data ID
PubChem 721644 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.8715143  H Acceptors
H Donor LogD (pH = 5.5) 3.1588178 
LogD (pH = 7.4) 2.5660484  Log P 3.1765018 
Molar Refractivity 75.9819 cm3 Polarizability 25.718693 Å3
Polar Surface Area 50.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
231 - 233°C expand Show data source
Hydrophobicity(logP)
3.652 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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