3-(4-Nitrophenyl)-1H-pyrazole

C₉H₇N₃O₂CAS 20583-31-7189.17 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₉H₇N₃O₂
Molar mass: 189.17 g/mol
Exact mass: 189.0538 Da
logP: 1.98Crippen estimate
Polar surface area: 71.8 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2

Hazards

Warning

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled16.7% of notifiers
H302 Harmful if swallowed33.3% of notifiers
H312 Harmful in contact with skin33.3% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled33.3% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 6 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

20583-31-7

SMILES

C1=CC(=CC=C1C2=CC=NN2)[N+](=O)[O-]

InChIKey

IPIYADCDDIUVPS-UHFFFAOYSA-N

InChI

InChI=1S/C9H7N3O2/c13-12(14)8-3-1-7(2-4-8)9-5-6-10-11-9/h1-6H,(H,10,11)

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Names and synonyms

1 names

3-(4-Nitrophenyl)pyrazole

Work with 3-(4-Nitrophenyl)-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

4,4′-Dinitro-1,1′-biphenyl1528-74-157 % similar 5-(4-Nitrophenyl)-2H-pyrazol-3-ylamine78583-83-255 % similar 1,4-Dinitrobenzene100-25-452 % similar 1,3-Dihydro-4-(4-nitrophenyl)-2H-imidazole-2-thione6857-35-851 % similar 4-Nitro-1,1′-biphenyl92-93-350 % similar 2-(4-Nitrophenyl)pyridine4282-47-749 % similar 3-(4-Fluorophenyl)-1H-pyrazole154258-82-949 % similar 3-(4-Chlorophenyl)-1H-pyrazole59843-58-249 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

4-(4H-1,2,4-Triazol-4-yl)benzoic acid157069-48-2 3-(1H-1,2,4-Triazol-1-yl)benzoic acid167626-64-4 1-(4-Nitrophenyl)-1H-imidazole2301-25-9 6-(1H-Pyrazol-1-yl)pyridine-3-carboxylic acid253315-22-9 5-Amino-6-nitroquinoline35975-00-9

Elsewhere

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