5-Methyl-2-(4-nitrophenyl)-2H-pyrazol-3-ylamine

C₁₀H₁₀N₄O₂CAS 16459-47-5218.22 g/mol

Open in Covalent MOL file

Nitro Primary amine

Properties

Molecular formula: C₁₀H₁₀N₄O₂
Molar mass: 218.22 g/mol
Exact mass: 218.0804 Da
logP: 1.67Crippen estimate
Polar surface area: 87.0 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

16459-47-5

SMILES

CC1=NN(C(=C1)N)C2=CC=C(C=C2)[N+](=O)[O-]

InChIKey

TVXCGEBTCKIPNH-UHFFFAOYSA-N

InChI

InChI=1S/C10H10N4O2/c1-7-6-10(11)13(12-7)8-2-4-9(5-3-8)14(15)16/h2-6H,11H2,1H3

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.36 (d, J = 7.7 Hz, 2H), 7.67 (d, J = 7.7 Hz, 2H), 5.29 (s, 1H), 3.60 (br s, 2H), 2.55 (s, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 148.8, 147.4, 146.7, 145.2, 124.2, 121.4, 92.4, 23.2.

[M + H]+

[M + H]+ Calcd for C10H11N4O2 219.0877

[M + Na]+

[M + Na]+ Calcd for C10H10N4NaO2 241.0696

[M − H]−

[M − H]− Calcd for C10H9N4O2 217.0731

Elemental analysis

Anal. Calcd for C10H10N4O2: C, 55.04; H, 4.62; N, 25.68.

Weigh it out

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

Names and synonyms

1 name

3-Methyl-1-(4-nitrophenyl)-1H-pyrazol-5-amine

Work with 5-Methyl-2-(4-nitrophenyl)-2H-pyrazol-3-ylamine

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-Amino-3-methyl-1-phenylpyrazole1131-18-657 % similar 2,5-Dimethyl-1-(4-nitrophenyl)-1H-pyrrole5044-22-447 % similar 1-(4-Nitrophenyl)-3,4-dimethylpyrano[2,3-C]pyrazole-6(1H)-one74169-56-545 % similar 5-Amino-1-(4-nitrophenyl)-1H-pyrazole-4-carbonitrile5394-41-244 % similar 2-Methyl-5-nitropyridine21203-68-944 % similar 2-Methyl-4-nitropyridine13508-96-843 % similar 4-Nitroaniline100-01-643 % similar 4-Nitrotoluene99-99-043 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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