chempirical

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

C5H3ClN4CAS 5399-92-8154.56 g/mol

Open in Covalent MOL file
ClNNHNN
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 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
0

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-Chloro-1H-pyrazolo[3,4-D]pyrimidin-6-amine100644-65-350 % similar 6-Bromo-4-chloro-7H-pyrrolo[2,3-D]pyrimidine784150-41-046 % similar 4,6-Dichloro-5-iodopyrimidine1137576-38-541 % similar 4,6-Dichloro-5-fluoropyrimidine213265-83-941 % similar 4,5-Dichloro-7H-pyrrolo[2,3-D]pyrimidine115093-90-840 % similar 4,5,6-Trichloropyrimidine1780-27-439 % similar 4-Chloro-7H-pyrrolo[2,3-D]pyrimidine-6-carboxylic acid1016241-80-739 % similar 4-Chloro-5-iodo-7H-pyrrol[2,3-D]pyrimidine123148-78-738 % similar

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

Same formula

2-Chloropurine1681-15-8 6-Chloropurine87-42-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook