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

C4H5N3O2CAS 5334-39-4127.10 g/mol

Open in Covalent MOL file
NNHN+OO−
Nitro

Properties

Molecular formula
C4H5N3O2
Molar mass
127.10 g/mol
Exact mass
127.0382 Da
Melting point
133–134 °C
logP
0.63Crippen estimate
Polar surface area
71.8 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
5334-39-4
SMILES
Cc1n[nH]cc1[N+](=O)[O-]
InChIKey
WTZYTQJELOHMMJ-UHFFFAOYSA-N
InChI
InChI=1S/C4H5N3O2/c1-3-4(7(8)9)2-5-6-3/h2H,1H3,(H,5,6)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names
  • 1H-Pyrazole, 3-methyl-4-nitro-
  • Pyrazole, 3-methyl-4-nitro-
  • Pyrazole, 3(or 5)-methyl-4-nitro-
  • 3-Methyl-4-nitropyrazole
  • 4-Nitro-3-methylpyrazole
  • NSC 1410

Work with 3-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

4-Nitro-1H-indazole2942-40-747 % similar 7-Nitroindazole2942-42-947 % similar 2,6-Dimethyl-3-nitropyridine15513-52-747 % similar 2-Methyl-3-nitropyridine18699-87-147 % similar 2,3-Dimethyl-4-nitropyridine68707-69-746 % similar 2-Fluoro-5-nitro-6-picoline18605-16-845 % similar 6-Chloro-2-methyl-3-nitropyridine22280-60-045 % similar 6-Bromo-2-methyl-3-nitropyridine22282-96-845 % 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 1,2,4-Triazole-1-acetic acid28711-29-7 1-Methyl-4-nitroimidazole3034-41-1 1-Methyl-4-nitro-1H-pyrazole3994-50-1 3-Amino-1H-pyrazole-4-carboxylic acid41680-34-6 Methyl 1H-1,2,4-triazole-5-carboxylate4928-88-5 Methyl 1,2,3-triazole-4-carboxylate4967-77-5

Elsewhere

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