5-Chloro-1,3-dimethyl-1H-pyrazole
Properties
- Molecular formula
- C5H7ClN2
- Molar mass
- 130.58 g/mol
- Exact mass
- 130.0298 Da
- Density
- 1.14 g/mL (at 20 °C)
- Boiling point
- 157.5 °C
- logP
- 1.38Crippen estimate
- Polar surface area
- 17.8 Ų
- H-bond donors / acceptors
- 0 / 1
- Rotatable bonds
- 0
Hazards
Warning
- H226 Flammable liquid and vapor14.3% of notifiers
- H227 Combustible liquid14.3% of notifiers
- H302 Harmful if swallowed28.6% of notifiers
- H315 Causes skin irritation71.4% of notifiers
- H319 Causes serious eye irritation71.4% of notifiers
- H335 May cause respiratory irritation71.4% of notifiers
Aggregated from 7 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P403+P235, P405, P501
Identifiers
CAS number
54454-10-3SMILES
Cc1cc(Cl)n(C)n1InChIKey
DDUSLFAWARYAPR-UHFFFAOYSA-NInChI
InChI=1S/C5H7ClN2/c1-4-3-5(6)8(2)7-4/h3H,1-2H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
2 names
- 1H-Pyrazole, 5-chloro-1,3-dimethyl-
- 5-Chloro-1,3-dimethylpyrazole
Work with 5-Chloro-1,3-dimethyl-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
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Similar compounds
5-Bromo-1,3-dimethyl-1H-pyrazole5744-70-757 % similar
1,3,5-Trimethylpyrazole1072-91-956 % similar
5-Chloro-3-methyl-1-phenyl-1H-pyrazole1131-17-555 % similar
1,3-Dimethyl-1H-pyrazol-5-amine3524-32-152 % similar
5-(Chloromethyl)-1,3-dimethyl-1H-pyrazole852227-86-252 % similar
1,3-Dimethyl-1H-pyrazole-5-carbonyl chloride55458-67-847 % similar
1,3-Dimethyl-1H-pyrazole-5-carbaldehyde25016-09-547 % similar
(1,3-Dimethyl-1H-pyrazol-5-yl)methylamine499770-63-747 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.