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1356087-94-9 molecular structure
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3-(5-methylpyridin-2-yl)-5-nitro-1H-indazole

ChemBase ID: 795714
Molecular Formular: C13H10N4O2
Molecular Mass: 254.2441
Monoisotopic Mass: 254.08037558
SMILES and InChIs

SMILES:
c1(n[nH]c2ccc(cc12)[N+](=O)[O-])c1ncc(cc1)C
Canonical SMILES:
Cc1ccc(nc1)c1n[nH]c2c1cc(cc2)[N+](=O)[O-]
InChI:
InChI=1S/C13H10N4O2/c1-8-2-4-12(14-7-8)13-10-6-9(17(18)19)3-5-11(10)15-16-13/h2-7H,1H3,(H,15,16)
InChIKey:
JYWIARCFWALNAT-UHFFFAOYSA-N

Cite this record

CBID:795714 http://www.chembase.cn/molecule-795714.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(5-methylpyridin-2-yl)-5-nitro-1H-indazole
IUPAC Traditional name
3-(5-methylpyridin-2-yl)-5-nitro-1H-indazole
Synonyms
3-(5-Methylpyridin-2-yl)-5-nitro-1H-indazole
CAS Number
1356087-94-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O245 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O245 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.978592  H Acceptors
H Donor LogD (pH = 5.5) 2.9509423 
LogD (pH = 7.4) 2.9508548  Log P 2.9509668 
Molar Refractivity 69.6701 cm3 Polarizability 28.333939 Å3
Polar Surface Area 84.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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