chempirical

1-Methyl-4-nitro-1H-pyrazole

C4H5N3O2CAS 3994-50-1127.10 g/mol

Open in Covalent MOL file
NN+OO−N
Nitro

Properties

Molecular formula
C4H5N3O2
Molar mass
127.10 g/mol
Exact mass
127.0382 Da
Melting point
91–92 °C
logP
0.33Crippen estimate
Polar surface area
61.0 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
1

Identifiers

CAS number
3994-50-1
SMILES
Cn1cc([N+](=O)[O-])cn1
InChIKey
CZVJIVYLYOVBRP-UHFFFAOYSA-N
InChI
InChI=1S/C4H5N3O2/c1-6-3-4(2-5-6)7(8)9/h2-3H,1H3

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Names and synonyms

3 names
  • 1H-Pyrazole, 1-methyl-4-nitro-
  • Pyrazole, 1-methyl-4-nitro-
  • 1-Methyl-4-nitropyrazole

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

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

1-Methyl-5-nitroindazole5228-49-944 % similar 4-Nitropyridine1122-61-844 % similar 1,4-Dinitrobenzene100-25-441 % similar 1,3,5-Trinitrobenzene99-35-441 % similar 2-Chloro-5-nitropyrimidine10320-42-041 % similar 1-Methyl-1H-pyrazole-4-carboxaldehyde25016-11-941 % similar 1,4-Dimethylpyrazole1072-68-041 % similar 3-Bromo-5-nitropyridine15862-30-341 % similar

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

Same formula

5-Methyl-4-nitroimidazole14003-66-8 N-(Aminocarbonyl)-2-cyanoacetamide1448-98-2 1-Methyl-4-nitroimidazole3034-41-1 3-Amino-1H-pyrazole-4-carboxylic acid41680-34-6 Methyl 1H-1,2,4-triazole-5-carboxylate4928-88-5 3-Methyl-4-nitro-1H-pyrazole5334-39-4 2-Amino-6-hydroxy-4(3H)-pyrimidinone56-09-7 5-Hydroxy-1H-imidazole-4-carboxamide56973-26-3

Elsewhere

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