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93546-17-9 molecular structure
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3-chloro-1H-pyrazolo[4,3-c]pyridine-7-carbaldehyde

ChemBase ID: 114679
Molecular Formular: C7H4ClN3O
Molecular Mass: 181.57916
Monoisotopic Mass: 181.00428944
SMILES and InChIs

SMILES:
[nH]1nc(c2c1c(C=O)cnc2)Cl
Canonical SMILES:
O=Cc1cncc2c1[nH]nc2Cl
InChI:
InChI=1S/C7H4ClN3O/c8-7-5-2-9-1-4(3-12)6(5)10-11-7/h1-3H,(H,10,11)
InChIKey:
BJYMCFNXPAADPJ-UHFFFAOYSA-N

Cite this record

CBID:114679 http://www.chembase.cn/molecule-114679.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-1H-pyrazolo[4,3-c]pyridine-7-carbaldehyde
IUPAC Traditional name
3-chloro-1H-pyrazolo[4,3-c]pyridine-7-carbaldehyde
Synonyms
3-Chloro-1H-pyrazolo[4,3-c]pyridine-7-carbaldehyde
CAS Number
93546-17-9
MDL Number
MFCD05668045
PubChem SID
162099970
PubChem CID
2772065

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Life Chemicals
F2102-0017 external link Add to cart Please log in.
Data Source Data ID
PubChem 2772065 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.343082  H Acceptors
H Donor LogD (pH = 5.5) 0.4158572 
LogD (pH = 7.4) 0.566251  Log P 0.6153595 
Molar Refractivity 46.3663 cm3 Polarizability 17.62712 Å3
Polar Surface Area 58.64 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
1.622 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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