3-bromo-4-chloro-1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidine

C7H3BrClF3N4 — CID 171157571

IUPAC3-bromo-4-chloro-1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidine
SMILESCn1nc(Br)c2c(Cl)nc(C(F)(F)F)nc21
InChIInChI=1S/C7H3BrClF3N4/c1-16-5-2(3(8)15-16)4(9)13-6(14-5)7(10,11)12/h1H3
InChIKeyMGYSMSGBBIIJSW-UHFFFAOYSA-N
MW315.48 g/mol
LogP2.80
Rot. Bonds

About 3-bromo-4-chloro-1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidine

3-bromo-4-chloro-1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidine (PubChem CID 171157571) has the molecular formula C7H3BrClF3N4 and a molecular weight of 315.48 g/mol. Its IUPAC name is 3-bromo-4-chloro-1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name3-bromo-4-chloro-1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidine
PubChem CID171157571
Molecular FormulaC7H3BrClF3N4
Molecular Weight315.48 g/mol
Exact Mass313.92
IUPAC Name3-bromo-4-chloro-1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidine
SMILESCn1nc(Br)c2c(Cl)nc(C(F)(F)F)nc21
InChIInChI=1S/C7H3BrClF3N4/c1-16-5-2(3(8)15-16)4(9)13-6(14-5)7(10,11)12/h1H3
InChIKeyMGYSMSGBBIIJSW-UHFFFAOYSA-N
XLogP2.80
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.48
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-Bromo-4-chloro-1H-pyrazolo[3,4-d]pyrimidine
CID 340228
3-Bromo-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 12778934
3-Bromo-4-chloro-1-methyl-1H-pyrazolo(3,4-d)pyrimidine
CID 47003144
3-bromo-4-chloro-6-(trifluoromethyl)-1H-pyrazolo[3,4-d]pyrimidine
CID 122164349
4-Chloro-1-methyl-6-(trifluoromethyl)-1H-pyrazolo[3,4-D]pyrimidine
CID 134587727
3-Bromo-1-(2,2-difluoroethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 175450467
3-Bromo-1-(1,1,3-trifluoropropan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 175450488
3-Bromo-1-(2-fluoroethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 175450533
3-Bromo-1-(1,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 175450768
3-Bromo-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 175764309
3-Bromo-1-(1,1,1-trifluoropropan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 175764320
3-bromo-N-(2,2-difluoroethyl)-1-methyl-N-propylpyrazolo[5,4-d]pyrimidin-4-amine
CID 56805549

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 3-bromo-4-chloro-1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidine (CID 171157571) is 3-bromo-4-chloro-1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 3-bromo-4-chloro-1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 3-bromo-4-chloro-1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidine is Cn1nc(Br)c2c(Cl)nc(C(F)(F)F)nc21.
What is the InChIKey of 3-bromo-4-chloro-1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidine?
The InChIKey is MGYSMSGBBIIJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrClF3N4/c1-16-5-2(3(8)15-16)4(9)13-6(14-5)7(10,11)12/h1H3.
What are the key properties of 3-bromo-4-chloro-1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidine?
3-bromo-4-chloro-1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidine has a molecular weight of 315.48 g/mol, XLogP of 2.80, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloro-1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 171157571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).