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

C₄H₅N₃O₂CAS 3994-50-1127.10 g/mol

Open in Covalent MOL file

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 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin50% of notifiers
H315 Causes skin irritation50% of notifiers
H318 Causes serious eye damage50% of notifiers
H332 Harmful if inhaled50% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 2 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+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, P501

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

Weigh it out

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

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 3-Nitropyridine2530-26-943 % 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

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 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 3-Methyl-4-nitro-1H-pyrazole5334-39-4

Elsewhere

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