4-Chloro-1,3-dimethylpyrazolo[3,4-B]pyridine-5-carboxylic acid

C₉H₈ClN₃O₂CAS 175201-94-2225.63 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid

Properties

Molecular formula: C₉H₈ClN₃O₂
Molar mass: 225.63 g/mol
Exact mass: 225.0305 Da
logP: 1.63Crippen estimate
Polar surface area: 68.0 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% 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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

175201-94-2

SMILES

CC1=NN(C2=NC=C(C(=C12)Cl)C(=O)O)C

InChIKey

LHEUUYZQYKWDSY-UHFFFAOYSA-N

InChI

InChI=1S/C9H8ClN3O2/c1-4-6-7(10)5(9(14)15)3-11-8(6)13(2)12-4/h3H,1-2H3,(H,14,15)

Weigh it out

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

Names and synonyms

1 names

4-Chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

Work with 4-Chloro-1,3-dimethylpyrazolo[3,4-B]pyridine-5-carboxylic acid

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

1,3,5-Trimethyl-1H-pyrazole-4-carboxylic acid1125-29-743 % similar 1H-Pyrazole-4-carboxylicacid,1,3-dimethyl-(9ci)78703-53-443 % similar 4-Chloro-1H-pyrrolo(2,3-b)pyridine-5-carboxylic acid920966-03-641 % similar 4-Bromo-1,3-dimethyl-1H-pyrazole-5-carboxylic acid5775-88-241 % similar 4-Chloro-3-ethyl-1-methyl-1H-pyrazole-5-carboxylic acid127892-62-038 % similar 2-Chloro-3-methylbenzoic acid15068-35-638 % similar 2-Methylnicotinic acid3222-56-838 % similar 2,3-Dichloropyridine-4-carboxylic acid184416-84-037 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Ethyl 6-chloroimidazo[1,2-b]pyridazine-3-carboxylate1150566-27-0 Ethyl 5-chloropyrazolo(1,5-a)pyrimidine-3-carboxylate1224944-77-7 Ethyl 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate144927-57-1 Ethyl 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate187725-00-4 Ethyl 6-chloroimidazo[1,2-b]pyridazine-2-carboxylate64067-99-8

Elsewhere

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