4-Nitropyrazole

C3H3N3O2CAS 2075-46-9113.08 g/mol

Open in Covalent MOL file
ON+O−NNH
Nitro

Properties

Molecular formula
C3H3N3O2
Molar mass
113.08 g/mol
Exact mass
113.0225 Da
Melting point
161–162 °C
logP
0.32Crippen estimate
Polar surface area
71.8 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1

Hazards

Danger
Corrosive (GHS05)Irritant (GHS07)

Aggregated from 49 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, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
2075-46-9
SMILES
O=[N+]([O-])c1cn[nH]c1
InChIKey
XORHNJQEWQGXCN-UHFFFAOYSA-N
InChI
InChI=1S/C3H3N3O2/c7-6(8)3-1-4-5-2-3/h1-2H,(H,4,5)

Weigh it out

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

Names and synonyms

3 names
  • 1H-Pyrazole, 4-nitro-
  • Pyrazole, 4-nitro-
  • 4-Nitro-1H-pyrazole

Work with 4-Nitropyrazole

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

5-Nitropyrimidin-2-amine3073-77-650 % similar 1,4-Dinitrobenzene100-25-446 % similar 1,3,5-Trinitrobenzene99-35-446 % similar 2-Chloro-5-nitropyrimidine10320-42-045 % similar 2-Bromo-5-nitropyridine4487-59-644 % similar 4-Nitropyridine1122-61-843 % similar 5-Nitroindazole5401-94-543 % similar 6-Nitroindazole7597-18-443 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Nitropyrazole26621-44-3 Nitroimidazole3034-38-6 1,2,4-Triazine-3,5(2H,4H)-dione461-89-2 1,2,4-Triazole-3-carboxylic acid4928-87-4 2-Nitroimidazole527-73-1 1-Nitropyrazole7119-95-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook