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623570-54-7 molecular structure
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4-chloro-1H-pyrazole-3-carbaldehyde

ChemBase ID: 15041
Molecular Formular: C4H3ClN2O
Molecular Mass: 130.53242
Monoisotopic Mass: 129.99339041
SMILES and InChIs

SMILES:
c1(c(n[nH]c1)C=O)Cl
Canonical SMILES:
Clc1c[nH]nc1C=O
InChI:
InChI=1S/C4H3ClN2O/c5-3-1-6-7-4(3)2-8/h1-2H,(H,6,7)
InChIKey:
JCXMSYLXHJLALJ-UHFFFAOYSA-N

Cite this record

CBID:15041 http://www.chembase.cn/molecule-15041.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-1H-pyrazole-3-carbaldehyde
IUPAC Traditional name
4-chloro-1H-pyrazole-3-carbaldehyde
Synonyms
4-Chloro-3-formylpyrazole
4-Chloro-3-formyl-1H-pyrazole
4-Chloro-1H-pyrazole-3-carboxaldehyde
4-Chloro-1H-pyrazole-3-carbaldehyde
CAS Number
623570-54-7
MDL Number
MFCD00110641
PubChem SID
160978348
PubChem CID
2761026

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.0767565  H Acceptors
H Donor LogD (pH = 5.5) 1.2685081 
LogD (pH = 7.4) 1.2676135  Log P 1.26852 
Molar Refractivity 30.749 cm3 Polarizability 11.076994 Å3
Polar Surface Area 45.75 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C379890 external link
Used in the preparation of urea derivatives as bombesin antagonists.

REFERENCES

REFERENCES

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  • • Purchase, T., et al.: Bioorg. Med. Chem., 5, 739 (1997)
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PATENTS

PATENTS

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INTERNET

INTERNET

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