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61034-11-5 molecular structure
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7-hydroxy-3-(1-phenyl-1H-pyrazol-4-yl)-4H-chromen-4-one

ChemBase ID: 230180
Molecular Formular: C18H12N2O3
Molecular Mass: 304.29948
Monoisotopic Mass: 304.08479225
SMILES and InChIs

SMILES:
c1(c2cn(nc2)c2ccccc2)c(=O)c2c(oc1)cc(cc2)O
Canonical SMILES:
Oc1ccc2c(c1)occ(c2=O)c1cnn(c1)c1ccccc1
InChI:
InChI=1S/C18H12N2O3/c21-14-6-7-15-17(8-14)23-11-16(18(15)22)12-9-19-20(10-12)13-4-2-1-3-5-13/h1-11,21H
InChIKey:
SNBGJFLBMNUDEU-UHFFFAOYSA-N

Cite this record

CBID:230180 http://www.chembase.cn/molecule-230180.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-hydroxy-3-(1-phenyl-1H-pyrazol-4-yl)-4H-chromen-4-one
IUPAC Traditional name
7-hydroxy-3-(1-phenylpyrazol-4-yl)chromen-4-one
Synonyms
7-Hydroxy-3-(1-phenyl-1H-pyrazol-4-yl)-chromen-4-one
CAS Number
61034-11-5
MDL Number
MFCD01235440
PubChem SID
164286090
PubChem CID
5407918

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-03261 external link Add to cart Please log in.
Data Source Data ID
PubChem 5407918 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.471778  H Acceptors
H Donor LogD (pH = 5.5) 3.0760908 
LogD (pH = 7.4) 2.168053  Log P 3.1198215 
Molar Refractivity 86.0828 cm3 Polarizability 32.95016 Å3
Polar Surface Area 64.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.765 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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