4-Iodo-1-methyl-1H-pyrazole-5-carboxylic acid methyl ester

C6H7IN2O2CAS 75092-26-1266.04 g/mol

Open in Covalent MOL file
NNIOO
Aryl halideEster

Properties

Molecular formula
C6H7IN2O2
Molar mass
266.04 g/mol
Exact mass
265.9552 Da
logP
0.81Crippen estimate
Polar surface area
44.1 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

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

Identifiers

CAS number
75092-26-1
SMILES
CN1C(=C(C=N1)I)C(=O)OC
InChIKey
OTYGSOJERQNQFY-UHFFFAOYSA-N
InChI
InChI=1S/C6H7IN2O2/c1-9-5(6(10)11-2)4(7)3-8-9/h3H,1-2H3

Weigh it out

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Names and synonyms

1 names
  • Methyl 4-iodo-1-methyl-1H-pyrazole-5-carboxylate

Work with 4-Iodo-1-methyl-1H-pyrazole-5-carboxylic acid methyl ester

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-Iodo-1-methyl-1H-pyrazole-5-carboxylic acid75092-30-758 % similar 3-Iodoisonicotinic acid methyl ester188677-49-845 % similar Methyl 2-iodobenzoate610-97-943 % similar 3-Bromo-4-iodobenzoic acid methyl ester249647-24-342 % similar Methyl 5-amino-1-methyl-1H-pyrazole-3-carboxylate92406-53-641 % similar Methyl 1-methyl-1H-imidazole-5-carboxylate17289-20-240 % similar Methyl 1-methyl-1H-pyrazole-3-carboxylate17827-61-140 % similar Methyl 4-iodo-3-methylbenzoate5471-81-840 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Iodo-2,4-dimethoxypyrimidine52522-99-3

Elsewhere

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