4-Chloro-1H-pyrazolo[3,4-d]pyrimidine

C₅H₃ClN₄CAS 5399-92-8154.56 g/mol

Open in Covalent MOL file

Aryl halide

Properties

Molecular formula: C₅H₃ClN₄
Molar mass: 154.56 g/mol
Exact mass: 154.0046 Da
Melting point: 150–155 °C (decomposes)
logP: 1.01Crippen estimate
Polar surface area: 54.5 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed95.7% of notifiers
H312 Harmful in contact with skin13% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled17.4% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 23 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

5399-92-8

SMILES

Clc1ncnc2[nH]ncc12

InChIKey

YMXQUFUYCADCFL-UHFFFAOYSA-N

InChI

InChI=1S/C5H3ClN4/c6-4-3-1-9-10-5(3)8-2-7-4/h1-2H,(H,7,8,9,10)

Weigh it out

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

Names and synonyms

3 names

1H-Pyrazolo[3,4-d]pyrimidine, 4-chloro-
4-Chloropyrazolo[3,4-d]pyrimidine
NSC 4937

Work with 4-Chloro-1H-pyrazolo[3,4-d]pyrimidine

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

4,6-Dichloro-1H-pyrazolo(3,4-d)pyrimidine42754-96-155 % similar 4-Chloro-1H-pyrazolo[3,4-D]pyrimidin-6-amine100644-65-350 % similar 4-Chloro-1H-pyrazolo[3,4-b]pyridine29274-28-048 % similar 4-Chloro-6-methyl-7H-pyrrolo[2,3-D]pyrimidine35808-68-546 % similar 6-Bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine784150-41-046 % similar 4-Chloro-6-iodo-7H-pyrrolo(2,3-d)pyrimidine876343-10-146 % similar 4-Iodo-7-aza-1H-indazole861881-02-944 % similar 4,6-Dichloro-5-iodopyrimidine1137576-38-541 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Chloropurine1681-15-8 6-Chloro-1H-pyrazolo[3,4-D]pyrimidine23002-51-9 6-Chloro-[1,2,4]triazolo[4,3-B]pyridazine28593-24-0 4-Amino-6-chloropyrimidine-5-carbonitrile60025-09-4 6-Chloropurine87-42-3 4-Amino-2-chloropyrimidine-5-carbonitrile94741-69-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook