3-bromo-4-(4-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine

C11H6BrClN4 — CID 123904924

IUPAC3-bromo-4-(4-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine
SMILESClc1ccc(-c2ncnc3n[nH]c(Br)c23)cc1
InChIInChI=1S/C11H6BrClN4/c12-10-8-9(6-1-3-7(13)4-2-6)14-5-15-11(8)17-16-10/h1-5H,(H,14,15,16,17)
InChIKeyKOEPZZOJLLGYDM-UHFFFAOYSA-N
MW309.55 g/mol
LogP3.44
Rot. Bonds1

About 3-bromo-4-(4-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine

3-bromo-4-(4-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine (PubChem CID 123904924) has the molecular formula C11H6BrClN4 and a molecular weight of 309.55 g/mol. Its IUPAC name is 3-bromo-4-(4-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name3-bromo-4-(4-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine
PubChem CID123904924
Molecular FormulaC11H6BrClN4
Molecular Weight309.55 g/mol
Exact Mass307.95
IUPAC Name3-bromo-4-(4-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine
SMILESClc1ccc(-c2ncnc3n[nH]c(Br)c23)cc1
InChIInChI=1S/C11H6BrClN4/c12-10-8-9(6-1-3-7(13)4-2-6)14-5-15-11(8)17-16-10/h1-5H,(H,14,15,16,17)
InChIKeyKOEPZZOJLLGYDM-UHFFFAOYSA-N
XLogP3.44
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.55
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-3-(4-chlorophenyl)-4-methyl-1H-pyrazole
CID 82379095
[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-[(4-chlorophenyl)methyl]piperazin-2-yl]methanol
CID 11683579
2-amino-1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one
CID 67539034
1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-chlorophenyl)-2-(dimethylamino)ethanone
CID 155666613
3-bromo-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine
CID 67160521
3-bromo-4-(4-methylpiperazin-1-yl)-2H-pyrazolo[3,4-d]pyrimidine
CID 53013427
N-[[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-(4-chlorophenyl)methyl]-N',N'-diethyl-N-methylethane-1,2-diamine
CID 11642304
3-fluoro-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 122381068
4-(4-chlorophenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 82043853
3-bromo-N-[5-(furan-2-yl)-2-methoxyphenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 121487957
2,5-dibromo-3-(4-chlorophenyl)pyrazine
CID 86616976
1-[[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]urea
CID 154339843

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(4-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 3-bromo-4-(4-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine (CID 123904924) is 3-bromo-4-(4-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 3-bromo-4-(4-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 3-bromo-4-(4-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine is Clc1ccc(-c2ncnc3n[nH]c(Br)c23)cc1.
What is the InChIKey of 3-bromo-4-(4-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine?
The InChIKey is KOEPZZOJLLGYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrClN4/c12-10-8-9(6-1-3-7(13)4-2-6)14-5-15-11(8)17-16-10/h1-5H,(H,14,15,16,17).
What are the key properties of 3-bromo-4-(4-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine?
3-bromo-4-(4-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine has a molecular weight of 309.55 g/mol, XLogP of 3.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(4-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 123904924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).