6-chloro-1H-pyrazolo[3,4-d]pyrimidine

C5H3ClN4 — CID 52911254

IUPAC6-chloro-1H-pyrazolo[3,4-d]pyrimidine
SMILESClc1ncc2cn[nH]c2n1
InChIInChI=1S/C5H3ClN4/c6-5-7-1-3-2-8-10-4(3)9-5/h1-2H,(H,7,8,9,10)
InChIKeyCZAPPYRAFCOFOL-UHFFFAOYSA-N
MW154.56 g/mol
LogP1.01
Rot. Bonds

About 6-chloro-1H-pyrazolo[3,4-d]pyrimidine

6-chloro-1H-pyrazolo[3,4-d]pyrimidine (PubChem CID 52911254) has the molecular formula C5H3ClN4 and a molecular weight of 154.56 g/mol. Its IUPAC name is 6-chloro-1H-pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name6-chloro-1H-pyrazolo[3,4-d]pyrimidine
PubChem CID52911254
Molecular FormulaC5H3ClN4
Molecular Weight154.56 g/mol
Exact Mass154.00
IUPAC Name6-chloro-1H-pyrazolo[3,4-d]pyrimidine
SMILESClc1ncc2cn[nH]c2n1
InChIInChI=1S/C5H3ClN4/c6-5-7-1-3-2-8-10-4(3)9-5/h1-2H,(H,7,8,9,10)
InChIKeyCZAPPYRAFCOFOL-UHFFFAOYSA-N
XLogP1.01
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.56
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-chloro-1H-pyrazolo[3,4-d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1H-pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 6-chloro-1H-pyrazolo[3,4-d]pyrimidine (CID 52911254) is 6-chloro-1H-pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 6-chloro-1H-pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 6-chloro-1H-pyrazolo[3,4-d]pyrimidine is Clc1ncc2cn[nH]c2n1.
What is the InChIKey of 6-chloro-1H-pyrazolo[3,4-d]pyrimidine?
The InChIKey is CZAPPYRAFCOFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3ClN4/c6-5-7-1-3-2-8-10-4(3)9-5/h1-2H,(H,7,8,9,10).
What are the key properties of 6-chloro-1H-pyrazolo[3,4-d]pyrimidine?
6-chloro-1H-pyrazolo[3,4-d]pyrimidine has a molecular weight of 154.56 g/mol, XLogP of 1.01, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1H-pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 52911254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).