Home > Compound List > Compound details
936940-82-8 molecular structure
click picture or here to close

1-(3-fluorophenyl)-1H-pyrazole-4-carbaldehyde

ChemBase ID: 143883
Molecular Formular: C10H7FN2O
Molecular Mass: 190.1737832
Monoisotopic Mass: 190.05424107
SMILES and InChIs

SMILES:
c1cc(cc(c1)F)n1cc(cn1)C=O
Canonical SMILES:
O=Cc1cnn(c1)c1cccc(c1)F
InChI:
InChI=1S/C10H7FN2O/c11-9-2-1-3-10(4-9)13-6-8(7-14)5-12-13/h1-7H
InChIKey:
FKZJADFSOBJBNG-UHFFFAOYSA-N

Cite this record

CBID:143883 http://www.chembase.cn/molecule-143883.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-fluorophenyl)-1H-pyrazole-4-carbaldehyde
IUPAC Traditional name
1-(3-fluorophenyl)pyrazole-4-carbaldehyde
Synonyms
1-(3-fluorophenyl)-1H-pyrazole-4-carbaldehyde
1-(3-Fluorophenyl)-1H-pyrazole-4-carbaldehyde
CAS Number
936940-82-8
MDL Number
MFCD05864517
PubChem SID
162238100
PubChem CID
40428278

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 40428278 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9142599  LogD (pH = 7.4) 1.9142685 
Log P 1.9142686  Molar Refractivity 51.2201 cm3
Polarizability 18.974215 Å3 Polar Surface Area 34.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C10H7FN2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00528 external link
Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com.
Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle