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1015845-52-9 molecular structure
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1-(2-fluorophenyl)-1H-pyrazole-4-carbaldehyde

ChemBase ID: 96967
Molecular Formular: C10H7FN2O
Molecular Mass: 190.1737832
Monoisotopic Mass: 190.05424107
SMILES and InChIs

SMILES:
n1(c2ccccc2F)ncc(c1)C=O
Canonical SMILES:
O=Cc1cnn(c1)c1ccccc1F
InChI:
InChI=1S/C10H7FN2O/c11-9-3-1-2-4-10(9)13-6-8(7-14)5-12-13/h1-7H
InChIKey:
NRBRIIOFOSVFQV-UHFFFAOYSA-N

Cite this record

CBID:96967 http://www.chembase.cn/molecule-96967.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-fluorophenyl)-1H-pyrazole-4-carbaldehyde
IUPAC Traditional name
1-(2-fluorophenyl)pyrazole-4-carbaldehyde
Synonyms
1-(2-fluorophenyl)-1H-pyrazole-4-carbaldehyde
1-(2-Fluorophenyl)-1H-pyrazole-4-carboxaldehyde
CAS Number
1015845-52-9
MDL Number
MFCD05864518
PubChem SID
162104943
PubChem CID
24694112

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24694112 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9142604  LogD (pH = 7.4) 1.9142685 
Log P 1.9142686  Molar Refractivity 51.2201 cm3
Polarizability 18.97926 Å3 Polar Surface Area 34.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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