3-bromo-5-phenyl-7-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-2-one

C13H7BrF3N3O — CID 3092876

IUPAC3-bromo-5-phenyl-7-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-2-one
SMILESO=c1[nH]n2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br
InChIInChI=1S/C13H7BrF3N3O/c14-10-11-18-8(7-4-2-1-3-5-7)6-9(13(15,16)17)20(11)19-12(10)21/h1-6H,(H,19,21)
InChIKeyHNRYVMPQNYJLQI-UHFFFAOYSA-N
MW358.12 g/mol
LogP3.47
Rot. Bonds1

About 3-bromo-5-phenyl-7-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-2-one

3-bromo-5-phenyl-7-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-2-one (PubChem CID 3092876) has the molecular formula C13H7BrF3N3O and a molecular weight of 358.12 g/mol. Its IUPAC name is 3-bromo-5-phenyl-7-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-2-one.

Molecular Properties

Compound Name3-bromo-5-phenyl-7-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-2-one
PubChem CID3092876
Molecular FormulaC13H7BrF3N3O
Molecular Weight358.12 g/mol
Exact Mass356.97
IUPAC Name3-bromo-5-phenyl-7-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-2-one
SMILESO=c1[nH]n2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br
InChIInChI=1S/C13H7BrF3N3O/c14-10-11-18-8(7-4-2-1-3-5-7)6-9(13(15,16)17)20(11)19-12(10)21/h1-6H,(H,19,21)
InChIKeyHNRYVMPQNYJLQI-UHFFFAOYSA-N
XLogP3.47
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.12
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-phenyl-7-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-2-one?
The IUPAC name of 3-bromo-5-phenyl-7-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-2-one (CID 3092876) is 3-bromo-5-phenyl-7-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-2-one.
What is the SMILES notation for 3-bromo-5-phenyl-7-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-2-one?
The canonical SMILES for 3-bromo-5-phenyl-7-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-2-one is O=c1[nH]n2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br.
What is the InChIKey of 3-bromo-5-phenyl-7-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-2-one?
The InChIKey is HNRYVMPQNYJLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrF3N3O/c14-10-11-18-8(7-4-2-1-3-5-7)6-9(13(15,16)17)20(11)19-12(10)21/h1-6H,(H,19,21).
What are the key properties of 3-bromo-5-phenyl-7-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-2-one?
3-bromo-5-phenyl-7-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-2-one has a molecular weight of 358.12 g/mol, XLogP of 3.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-phenyl-7-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-2-one is sourced from PubChem (CID 3092876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).