4-chloro-3-propyl-2H-pyrazolo[3,4-d]pyrimidine;4-chloro-1H-pyrazolo[5,4-d]pyrimidine

C13H12Cl2N8 — CID 141249395

IUPAC4-chloro-3-propyl-2H-pyrazolo[3,4-d]pyrimidine;4-chloro-1H-pyrazolo[5,4-d]pyrimidine
SMILESCCCc1[nH]nc2ncnc(Cl)c12.Clc1ncnc2[nH]ncc12
InChIInChI=1S/C8H9ClN4.C5H3ClN4/c1-2-3-5-6-7(9)10-4-11-8(6)13-12-5;6-4-3-1-9-10-5(3)8-2-7-4/h4H,2-3H2,1H3,(H,10,11,12,13);1-2H,(H,7,8,9,10)
InChIKeyHBWPWMDJYQIJLU-UHFFFAOYSA-N
MW351.20 g/mol
LogP2.97
Rot. Bonds2

About 4-chloro-3-propyl-2H-pyrazolo[3,4-d]pyrimidine;4-chloro-1H-pyrazolo[5,4-d]pyrimidine

4-chloro-3-propyl-2H-pyrazolo[3,4-d]pyrimidine;4-chloro-1H-pyrazolo[5,4-d]pyrimidine (PubChem CID 141249395) has the molecular formula C13H12Cl2N8 and a molecular weight of 351.20 g/mol. Its IUPAC name is 4-chloro-3-propyl-2H-pyrazolo[3,4-d]pyrimidine;4-chloro-1H-pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-3-propyl-2H-pyrazolo[3,4-d]pyrimidine;4-chloro-1H-pyrazolo[5,4-d]pyrimidine
PubChem CID141249395
Molecular FormulaC13H12Cl2N8
Molecular Weight351.20 g/mol
Exact Mass350.06
IUPAC Name4-chloro-3-propyl-2H-pyrazolo[3,4-d]pyrimidine;4-chloro-1H-pyrazolo[5,4-d]pyrimidine
SMILESCCCc1[nH]nc2ncnc(Cl)c12.Clc1ncnc2[nH]ncc12
InChIInChI=1S/C8H9ClN4.C5H3ClN4/c1-2-3-5-6-7(9)10-4-11-8(6)13-12-5;6-4-3-1-9-10-5(3)8-2-7-4/h4H,2-3H2,1H3,(H,10,11,12,13);1-2H,(H,7,8,9,10)
InChIKeyHBWPWMDJYQIJLU-UHFFFAOYSA-N
XLogP2.97
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-propyl-2H-pyrazolo[3,4-d]pyrimidine;4-chloro-1H-pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-chloro-3-propyl-2H-pyrazolo[3,4-d]pyrimidine;4-chloro-1H-pyrazolo[5,4-d]pyrimidine (CID 141249395) is 4-chloro-3-propyl-2H-pyrazolo[3,4-d]pyrimidine;4-chloro-1H-pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-chloro-3-propyl-2H-pyrazolo[3,4-d]pyrimidine;4-chloro-1H-pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-chloro-3-propyl-2H-pyrazolo[3,4-d]pyrimidine;4-chloro-1H-pyrazolo[5,4-d]pyrimidine is CCCc1[nH]nc2ncnc(Cl)c12.Clc1ncnc2[nH]ncc12.
What is the InChIKey of 4-chloro-3-propyl-2H-pyrazolo[3,4-d]pyrimidine;4-chloro-1H-pyrazolo[5,4-d]pyrimidine?
The InChIKey is HBWPWMDJYQIJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN4.C5H3ClN4/c1-2-3-5-6-7(9)10-4-11-8(6)13-12-5;6-4-3-1-9-10-5(3)8-2-7-4/h4H,2-3H2,1H3,(H,10,11,12,13);1-2H,(H,7,8,9,10).
What are the key properties of 4-chloro-3-propyl-2H-pyrazolo[3,4-d]pyrimidine;4-chloro-1H-pyrazolo[5,4-d]pyrimidine?
4-chloro-3-propyl-2H-pyrazolo[3,4-d]pyrimidine;4-chloro-1H-pyrazolo[5,4-d]pyrimidine has a molecular weight of 351.20 g/mol, XLogP of 2.97, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-propyl-2H-pyrazolo[3,4-d]pyrimidine;4-chloro-1H-pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 141249395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).