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35344-94-6 molecular structure
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4-formyl-1H-pyrazole-3-carboxylic acid

ChemBase ID: 309394
Molecular Formular: C5H4N2O3
Molecular Mass: 140.09686
Monoisotopic Mass: 140.022192
SMILES and InChIs

SMILES:
c1(c(c[nH]n1)C=O)C(=O)O
Canonical SMILES:
O=Cc1c[nH]nc1C(=O)O
InChI:
InChI=1S/C5H4N2O3/c8-2-3-1-6-7-4(3)5(9)10/h1-2H,(H,6,7)(H,9,10)
InChIKey:
WLJIPMNJIBKQON-UHFFFAOYSA-N

Cite this record

CBID:309394 http://www.chembase.cn/molecule-309394.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-formyl-1H-pyrazole-3-carboxylic acid
IUPAC Traditional name
4-formyl-1H-pyrazole-3-carboxylic acid
Synonyms
4-formyl-1H-pyrazole-3-carboxylic acid
CAS Number
35344-94-6
MDL Number
MFCD14702913

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.393911  LogD (pH = 7.4) -3.0742753 
Log P 0.033365387  Molar Refractivity 33.2136 cm3
Polarizability 11.580065 Å3 Polar Surface Area 83.05 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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