3-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propanoic acid

C15H12BrFN4O2 — CID 21066046

IUPAC3-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propanoic acid
SMILESO=C(O)CCNc1cc(-c2ccccc2F)nc2c(Br)cnn12
InChIInChI=1S/C15H12BrFN4O2/c16-10-8-19-21-13(18-6-5-14(22)23)7-12(20-15(10)21)9-3-1-2-4-11(9)17/h1-4,7-8,18H,5-6H2,(H,22,23)
InChIKeyUDCSDQLNYTWLEZ-UHFFFAOYSA-N
MW379.19 g/mol
LogP3.18
Rot. Bonds5

About 3-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propanoic acid

3-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propanoic acid (PubChem CID 21066046) has the molecular formula C15H12BrFN4O2 and a molecular weight of 379.19 g/mol. Its IUPAC name is 3-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propanoic acid
PubChem CID21066046
Molecular FormulaC15H12BrFN4O2
Molecular Weight379.19 g/mol
Exact Mass378.01
IUPAC Name3-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propanoic acid
SMILESO=C(O)CCNc1cc(-c2ccccc2F)nc2c(Br)cnn12
InChIInChI=1S/C15H12BrFN4O2/c16-10-8-19-21-13(18-6-5-14(22)23)7-12(20-15(10)21)9-3-1-2-4-11(9)17/h1-4,7-8,18H,5-6H2,(H,22,23)
InChIKeyUDCSDQLNYTWLEZ-UHFFFAOYSA-N
XLogP3.18
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.19
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propanoic acid?
The IUPAC name of 3-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propanoic acid (CID 21066046) is 3-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propanoic acid?
The canonical SMILES for 3-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propanoic acid is O=C(O)CCNc1cc(-c2ccccc2F)nc2c(Br)cnn12.
What is the InChIKey of 3-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propanoic acid?
The InChIKey is UDCSDQLNYTWLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN4O2/c16-10-8-19-21-13(18-6-5-14(22)23)7-12(20-15(10)21)9-3-1-2-4-11(9)17/h1-4,7-8,18H,5-6H2,(H,22,23).
What are the key properties of 3-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propanoic acid?
3-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propanoic acid has a molecular weight of 379.19 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propanoic acid is sourced from PubChem (CID 21066046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).