3-bromo-4-chloro-6-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine

C6HBrClF3N4 — CID 122164349

IUPAC3-bromo-4-chloro-6-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine
SMILESFC(F)(F)c1nc(Cl)c2c(Br)[nH]nc2n1
InChIInChI=1S/C6HBrClF3N4/c7-2-1-3(8)12-5(6(9,10)11)13-4(1)15-14-2/h(H,12,13,14,15)
InChIKeyDKDREYJFPKKGSF-UHFFFAOYSA-N
MW301.45 g/mol
LogP2.79
Rot. Bonds

About 3-bromo-4-chloro-6-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine

3-bromo-4-chloro-6-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine (PubChem CID 122164349) has the molecular formula C6HBrClF3N4 and a molecular weight of 301.45 g/mol. Its IUPAC name is 3-bromo-4-chloro-6-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name3-bromo-4-chloro-6-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine
PubChem CID122164349
Molecular FormulaC6HBrClF3N4
Molecular Weight301.45 g/mol
Exact Mass299.90
IUPAC Name3-bromo-4-chloro-6-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine
SMILESFC(F)(F)c1nc(Cl)c2c(Br)[nH]nc2n1
InChIInChI=1S/C6HBrClF3N4/c7-2-1-3(8)12-5(6(9,10)11)13-4(1)15-14-2/h(H,12,13,14,15)
InChIKeyDKDREYJFPKKGSF-UHFFFAOYSA-N
XLogP2.79
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.45
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-bromo-4-chloro-6-(trifluoromethyl)-2H-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

Related Compounds

3-Bromo-4-chloro-1H-pyrazolo[3,4-d]pyrimidine
CID 340228
6-Amino-3-bromo-4-chloropyrazolo[3,4-D]pyrimidine
CID 51341934
3,4,6-trichloro-1H-pyrazolo(3,4-d)pyrimidine
CID 92133085
3-Bromo-1H-pyrazolo(3,4-d)pyrimidine-4,6-diamine
CID 615116
4,6-Dichloro-3-fluoro-1H-pyrazolo[3,4-d]pyrimidine
CID 129319260
1H-Pyrazolo[3,4-d]pyrimidine, 4-chloro-3-fluoro-
CID 129968566
4-Chloro-3-fluoro-6-methyl-1H-pyrazolo[3,4-d]pyrimidine
CID 129968572
3-bromo-4-chloro-1-methyl-6-(trifluoromethyl)-1H-pyrazolo[3,4-d]pyrimidine
CID 171157571
3-Chloro-1h-pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 18451679
3-Bromo-4,6-dichloro-1H-pyrazolo[3,4-d]pyrimidine
CID 56763820
3-Bromo-4-chloro-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-amine
CID 71307751
3-Bromo-4-chloro-6-methyl-1H-pyrazolo[3,4-d]pyrimidine
CID 76847027

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-6-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 3-bromo-4-chloro-6-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine (CID 122164349) is 3-bromo-4-chloro-6-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 3-bromo-4-chloro-6-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 3-bromo-4-chloro-6-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine is FC(F)(F)c1nc(Cl)c2c(Br)[nH]nc2n1.
What is the InChIKey of 3-bromo-4-chloro-6-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine?
The InChIKey is DKDREYJFPKKGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HBrClF3N4/c7-2-1-3(8)12-5(6(9,10)11)13-4(1)15-14-2/h(H,12,13,14,15).
What are the key properties of 3-bromo-4-chloro-6-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine?
3-bromo-4-chloro-6-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine has a molecular weight of 301.45 g/mol, XLogP of 2.79, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloro-6-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 122164349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).