3-bromo-4-(4-fluoro-3-methylphenoxy)-1-methylpyrazolo[5,4-d]pyrimidine

C13H10BrFN4O — CID 133376766

IUPAC3-bromo-4-(4-fluoro-3-methylphenoxy)-1-methylpyrazolo[5,4-d]pyrimidine
SMILESCc1cc(Oc2ncnc3c2c(Br)nn3C)ccc1F
InChIInChI=1S/C13H10BrFN4O/c1-7-5-8(3-4-9(7)15)20-13-10-11(14)18-19(2)12(10)16-6-17-13/h3-6H,1-2H3
InChIKeyNXMPHEANWDOLMH-UHFFFAOYSA-N
MW337.15 g/mol
LogP3.37
Rot. Bonds2

About 3-bromo-4-(4-fluoro-3-methylphenoxy)-1-methylpyrazolo[5,4-d]pyrimidine

3-bromo-4-(4-fluoro-3-methylphenoxy)-1-methylpyrazolo[5,4-d]pyrimidine (PubChem CID 133376766) has the molecular formula C13H10BrFN4O and a molecular weight of 337.15 g/mol. Its IUPAC name is 3-bromo-4-(4-fluoro-3-methylphenoxy)-1-methylpyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name3-bromo-4-(4-fluoro-3-methylphenoxy)-1-methylpyrazolo[5,4-d]pyrimidine
PubChem CID133376766
Molecular FormulaC13H10BrFN4O
Molecular Weight337.15 g/mol
Exact Mass336.00
IUPAC Name3-bromo-4-(4-fluoro-3-methylphenoxy)-1-methylpyrazolo[5,4-d]pyrimidine
SMILESCc1cc(Oc2ncnc3c2c(Br)nn3C)ccc1F
InChIInChI=1S/C13H10BrFN4O/c1-7-5-8(3-4-9(7)15)20-13-10-11(14)18-19(2)12(10)16-6-17-13/h3-6H,1-2H3
InChIKeyNXMPHEANWDOLMH-UHFFFAOYSA-N
XLogP3.37
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.15
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(4-fluoro-3-methylphenoxy)-1-methylpyrazolo[5,4-d]pyrimidine?
The IUPAC name of 3-bromo-4-(4-fluoro-3-methylphenoxy)-1-methylpyrazolo[5,4-d]pyrimidine (CID 133376766) is 3-bromo-4-(4-fluoro-3-methylphenoxy)-1-methylpyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 3-bromo-4-(4-fluoro-3-methylphenoxy)-1-methylpyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 3-bromo-4-(4-fluoro-3-methylphenoxy)-1-methylpyrazolo[5,4-d]pyrimidine is Cc1cc(Oc2ncnc3c2c(Br)nn3C)ccc1F.
What is the InChIKey of 3-bromo-4-(4-fluoro-3-methylphenoxy)-1-methylpyrazolo[5,4-d]pyrimidine?
The InChIKey is NXMPHEANWDOLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN4O/c1-7-5-8(3-4-9(7)15)20-13-10-11(14)18-19(2)12(10)16-6-17-13/h3-6H,1-2H3.
What are the key properties of 3-bromo-4-(4-fluoro-3-methylphenoxy)-1-methylpyrazolo[5,4-d]pyrimidine?
3-bromo-4-(4-fluoro-3-methylphenoxy)-1-methylpyrazolo[5,4-d]pyrimidine has a molecular weight of 337.15 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(4-fluoro-3-methylphenoxy)-1-methylpyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 133376766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).