chempirical

Methyl 4-nitro-1H-pyrazole-5-carboxylate

C5H5N3O4CAS 138786-86-4171.11 g/mol

Open in Covalent MOL file
OONHNN+OO−
EsterNitro

Properties

Molecular formula
C5H5N3O4
Molar mass
171.11 g/mol
Exact mass
171.0280 Da
logP
0.10Crippen estimate
Polar surface area
98.1 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
2

Identifiers

CAS number
138786-86-4
SMILES
COC(=O)C1=C(C=NN1)[N+](=O)[O-]
InChIKey
ARAFBUCGMOKZMI-UHFFFAOYSA-N
InChI
InChI=1S/C5H5N3O4/c1-12-5(9)4-3(8(10)11)2-6-7-4/h2H,1H3,(H,6,7)

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Names and synonyms

1 names
  • 1H-Pyrazole-3-carboxylic acid, 4-nitro-, methyl ester

Work with Methyl 4-nitro-1H-pyrazole-5-carboxylate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Methyl 2-nitrobenzoate606-27-951 % similar Methyl 6-chloro-5-nitro-3-pyridinecarboxylate59237-53-550 % similar Methyl 4-nitrobenzoate619-50-150 % similar Methyl 4-amino-5-nitro-2-pyridinecarboxylate850544-21-750 % similar Dimethyl 3-nitrophthalate13365-26-948 % similar Methyl 3,4-dimethoxy-6-nitrobenzoate26791-93-548 % similar Dimethyl nitroterephthalate5292-45-548 % similar Methyl 4-fluoro-2-nitrobenzoate151504-81-347 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

6-Methyl-5-nitro-2,4(1H,3H)-pyrimidinedione16632-21-6 5-Amino-1,2,3,6-tetrahydro-2,6-dioxo-4-pyrimidinecarboxylic acid7164-43-4

Elsewhere

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