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3-Nitropyrazole

CAT: 0931-TYD-00138-03Size: 5 gDry Ice: NoHazardous: No
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CAT#:0931-TYD-00138-03Size:5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
26621-44-3
Bioactivity
3-Nitropyrazole is a biochemical reagent that can be used as a biomaterial for life science related research and as a sulfonylation reagent for organic synthesis and drug discovery.
Smiles
O=[N+]([O-])C1=NNC=C1
Molecular Formula
C3H3N3O2
Molecular Weight
113.0748
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

3-Nitropyrazole

structure given in first source

CAS Number26621-44-3
PubChem CID123419
IUPAC Name5-nitro-1H-pyrazole
Molecular FormulaC3H3N3O2
Molecular Weight113.08
XLogP0.4
Topological Polar Surface Area74.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count8
Formal Charge0
Complexity99
SMILES
C1=C(NN=C1)[N+](=O)[O-]
InChI
InChI=1S/C3H3N3O2/c7-6(8)3-1-2-4-5-3/h1-2H,(H,4,5)
InChIKey
MZRUFMBFIKGOAL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Nitropyrazole
CAS: 26621-44-3
CID: 123419
Formula: C3H3N3O2
MW: 113.08
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight113.08
XLogP30.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass113.022526347
Monoisotopic Mass113.022526347
Topological Polar Surface Area74.5 Ų
Heavy Atom Count8
Formal Charge0
Complexity99.2
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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