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43067-41-0 molecular structure
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5,7-dimethyl-1H-indazole

ChemBase ID: 34904
Molecular Formular: C9H10N2
Molecular Mass: 146.1891
Monoisotopic Mass: 146.08439833
SMILES and InChIs

SMILES:
c12c([nH]nc2)c(cc(c1)C)C
Canonical SMILES:
Cc1cc(C)c2c(c1)cn[nH]2
InChI:
InChI=1S/C9H10N2/c1-6-3-7(2)9-8(4-6)5-10-11-9/h3-5H,1-2H3,(H,10,11)
InChIKey:
VHRWRRDBAJITLR-UHFFFAOYSA-N

Cite this record

CBID:34904 http://www.chembase.cn/molecule-34904.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,7-dimethyl-1H-indazole
IUPAC Traditional name
5,7-dimethyl-1H-indazole
Synonyms
5,7-Dimethyl-1H-indazole
CAS Number
43067-41-0
MDL Number
MFCD05663433
PubChem SID
160998211
PubChem CID
589751

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 589751 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.962497  H Acceptors
H Donor LogD (pH = 5.5) 2.3230731 
LogD (pH = 7.4) 2.3231478  Log P 2.3231504 
Molar Refractivity 46.1555 cm3 Polarizability 18.224787 Å3
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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