5-Amino-1-(4-nitrophenyl)-1H-pyrazole-4-carbonitrile

C₁₀H₇N₅O₂CAS 5394-41-2229.20 g/mol

Open in Covalent MOL file

Nitrile Nitro Primary amine

Properties

Molecular formula: C₁₀H₇N₅O₂
Molar mass: 229.20 g/mol
Exact mass: 229.0600 Da
logP: 1.23Crippen estimate
Polar surface area: 110.8 Å²
H-bond donors / acceptors: 1 / 5
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

5394-41-2

SMILES

C1=CC(=CC=C1N2C(=C(C=N2)C#N)N)[N+](=O)[O-]

InChIKey

OAPYCPXMCXWPHI-UHFFFAOYSA-N

InChI

InChI=1S/C10H7N5O2/c11-5-7-6-13-14(10(7)12)8-1-3-9(4-2-8)15(16)17/h1-4,6H,12H2

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), 7.60 (s, 1H), 3.60 (br s, 2H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 151.1, 146.7, 145.2, 143.1, 124.2, 121.4, 118.7, 75.7.

[M + H]+

[M + H]+ Calcd for C10H8N5O2 230.0673

[M + Na]+

[M + Na]+ Calcd for C10H7N5NaO2 252.0492

[M − H]−

[M − H]− Calcd for C10H6N5O2 228.0527

Elemental analysis

Anal. Calcd for C10H7N5O2: C, 52.40; H, 3.08; N, 30.56.

Weigh it out

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

Work with 5-Amino-1-(4-nitrophenyl)-1H-pyrazole-4-carbonitrile

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-1-phenyl-1H-pyrazole-4-carbonitrile5334-43-062 % similar 5-Amino-1-(p-tolyl)pyrazole-4-carbonitrile103646-82-860 % similar 5-Amino-1-(4-fluorophenyl)-1H-pyrazole-4-carbonitrile51516-70-260 % similar 2-Cyano-4-nitroaniline17420-30-349 % similar 2-Cyano-5-nitropyridine100367-55-348 % similar 4-Nitrophthalonitrile31643-49-947 % similar 4-Nitrobenzonitrile619-72-747 % similar 5-Methyl-2-(4-nitrophenyl)-2H-pyrazol-3-ylamine16459-47-544 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

8-Amino-4-oxo-2-(tetrazol-5-yl)-4H-1-benzopyran110683-22-2

Elsewhere

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