4-Nitro-1H-pyrazole

CAT: 0127-OR59445-01Size: 25 gDry Ice: NoHazardous: No

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CAT#:0127-OR59445-01Size:25 g

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

2075-46-9

MDL Number

MFCD00159626

Purity

98%

Smiles

[O-][N+](=O)c1cn[nH]c1

Chemical Information

4-nitro-1H-pyrazole

CAS Number	2075-46-9
PubChem CID	16376
IUPAC Name	4-nitro-1H-pyrazole
Molecular Formula	C3H3N3O2
Molecular Weight	113.08
XLogP	0.6
Topological Polar Surface Area	74.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Heavy Atom Count	8
Formal Charge	0
Complexity	99

SMILES

C1=C(C=NN1)[N+](=O)[O-]

InChI

InChI=1S/C3H3N3O2/c7-6(8)3-1-4-5-2-3/h1-2H,(H,4,5)

InChIKey

XORHNJQEWQGXCN-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2075-46-9

CID: 16376

Formula: C3H3N3O2

MW: 113.08

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	113.08
XLogP3	0.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	113.022526347
Monoisotopic Mass	113.022526347
Topological Polar Surface Area	74.5 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	99.2
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Catalog	Name
sc-254709	4-Nitro-1H-pyrazole
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sc-322982	4-Bromo-3-nitro-1H-pyrazole
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