3-bromo-4-chloro-1-methylpyrazolo[5,4-d]pyrimidine

C6H4BrClN4 — CID 47003144

IUPAC3-bromo-4-chloro-1-methylpyrazolo[5,4-d]pyrimidine
SMILESCn1nc(Br)c2c(Cl)ncnc21
InChIInChI=1S/C6H4BrClN4/c1-12-6-3(4(7)11-12)5(8)9-2-10-6/h2H,1H3
InChIKeyFVGVGUBKQFIPMD-UHFFFAOYSA-N
MW247.48 g/mol
LogP1.78
Rot. Bonds

About 3-bromo-4-chloro-1-methylpyrazolo[5,4-d]pyrimidine

3-bromo-4-chloro-1-methylpyrazolo[5,4-d]pyrimidine (PubChem CID 47003144) has the molecular formula C6H4BrClN4 and a molecular weight of 247.48 g/mol. Its IUPAC name is 3-bromo-4-chloro-1-methylpyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name3-bromo-4-chloro-1-methylpyrazolo[5,4-d]pyrimidine
PubChem CID47003144
Molecular FormulaC6H4BrClN4
Molecular Weight247.48 g/mol
Exact Mass245.93
IUPAC Name3-bromo-4-chloro-1-methylpyrazolo[5,4-d]pyrimidine
SMILESCn1nc(Br)c2c(Cl)ncnc21
InChIInChI=1S/C6H4BrClN4/c1-12-6-3(4(7)11-12)5(8)9-2-10-6/h2H,1H3
InChIKeyFVGVGUBKQFIPMD-UHFFFAOYSA-N
XLogP1.78
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.48
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-1-methylpyrazolo[5,4-d]pyrimidine?
The IUPAC name of 3-bromo-4-chloro-1-methylpyrazolo[5,4-d]pyrimidine (CID 47003144) is 3-bromo-4-chloro-1-methylpyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 3-bromo-4-chloro-1-methylpyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 3-bromo-4-chloro-1-methylpyrazolo[5,4-d]pyrimidine is Cn1nc(Br)c2c(Cl)ncnc21.
What is the InChIKey of 3-bromo-4-chloro-1-methylpyrazolo[5,4-d]pyrimidine?
The InChIKey is FVGVGUBKQFIPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrClN4/c1-12-6-3(4(7)11-12)5(8)9-2-10-6/h2H,1H3.
What are the key properties of 3-bromo-4-chloro-1-methylpyrazolo[5,4-d]pyrimidine?
3-bromo-4-chloro-1-methylpyrazolo[5,4-d]pyrimidine has a molecular weight of 247.48 g/mol, XLogP of 1.78, 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-methylpyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 47003144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).