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885520-03-6 molecular structure
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5-cyano-1H-indazole-3-carboxylic acid

ChemBase ID: 289715
Molecular Formular: C9H5N3O2
Molecular Mass: 187.1549
Monoisotopic Mass: 187.03817642
SMILES and InChIs

SMILES:
O=C(c1n[nH]c2c1cc(C#N)cc2)O
Canonical SMILES:
N#Cc1ccc2c(c1)c(n[nH]2)C(=O)O
InChI:
InChI=1S/C9H5N3O2/c10-4-5-1-2-7-6(3-5)8(9(13)14)12-11-7/h1-3H,(H,11,12)(H,13,14)
InChIKey:
QRFXWXSZQDFFJF-UHFFFAOYSA-N

Cite this record

CBID:289715 http://www.chembase.cn/molecule-289715.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-cyano-1H-indazole-3-carboxylic acid
IUPAC Traditional name
5-cyano-1H-indazole-3-carboxylic acid
Synonyms
5-Cyano-1H-indazole-3-carboxylic acid
CAS Number
885520-03-6
PubChem SID
180675246
PubChem CID
24728742

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD225407 Please log in.
Data Source Data ID
PubChem 24728742 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.108491  H Acceptors
H Donor LogD (pH = 5.5) -1.1670642 
LogD (pH = 7.4) -2.2643673  Log P 1.1958371 
Molar Refractivity 48.6789 cm3 Polarizability 18.824024 Å3
Polar Surface Area 89.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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