3-chloro-2H-pyrazolo[3,4-d]pyrimidine

C5H3ClN4 — CID 54556582

IUPAC3-chloro-2H-pyrazolo[3,4-d]pyrimidine
SMILESClc1[nH]nc2ncncc12
InChIInChI=1S/C5H3ClN4/c6-4-3-1-7-2-8-5(3)10-9-4/h1-2H,(H,7,8,9,10)
InChIKeyZNOXPYALDZGQSW-UHFFFAOYSA-N
MW154.56 g/mol
LogP1.01
Rot. Bonds

About 3-chloro-2H-pyrazolo[3,4-d]pyrimidine

3-chloro-2H-pyrazolo[3,4-d]pyrimidine (PubChem CID 54556582) has the molecular formula C5H3ClN4 and a molecular weight of 154.56 g/mol. Its IUPAC name is 3-chloro-2H-pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name3-chloro-2H-pyrazolo[3,4-d]pyrimidine
PubChem CID54556582
Molecular FormulaC5H3ClN4
Molecular Weight154.56 g/mol
Exact Mass154.00
IUPAC Name3-chloro-2H-pyrazolo[3,4-d]pyrimidine
SMILESClc1[nH]nc2ncncc12
InChIInChI=1S/C5H3ClN4/c6-4-3-1-7-2-8-5(3)10-9-4/h1-2H,(H,7,8,9,10)
InChIKeyZNOXPYALDZGQSW-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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2H-pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 3-chloro-2H-pyrazolo[3,4-d]pyrimidine (CID 54556582) is 3-chloro-2H-pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 3-chloro-2H-pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 3-chloro-2H-pyrazolo[3,4-d]pyrimidine is Clc1[nH]nc2ncncc12.
What is the InChIKey of 3-chloro-2H-pyrazolo[3,4-d]pyrimidine?
The InChIKey is ZNOXPYALDZGQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3ClN4/c6-4-3-1-7-2-8-5(3)10-9-4/h1-2H,(H,7,8,9,10).
What are the key properties of 3-chloro-2H-pyrazolo[3,4-d]pyrimidine?
3-chloro-2H-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 3-chloro-2H-pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 54556582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).