3-bromo-2,5-dimethyl-6-(2,2,2-trifluoroethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C10H9BrF3N3O — CID 82273344

IUPAC3-bromo-2,5-dimethyl-6-(2,2,2-trifluoroethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2c(Br)c(C)[nH]n2c(=O)c1CC(F)(F)F
InChIInChI=1S/C10H9BrF3N3O/c1-4-6(3-10(12,13)14)9(18)17-8(15-4)7(11)5(2)16-17/h16H,3H2,1-2H3
InChIKeyLQUCVENUSCPIEJ-UHFFFAOYSA-N
MW324.10 g/mol
LogP2.51
Rot. Bonds1

About 3-bromo-2,5-dimethyl-6-(2,2,2-trifluoroethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

3-bromo-2,5-dimethyl-6-(2,2,2-trifluoroethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 82273344) has the molecular formula C10H9BrF3N3O and a molecular weight of 324.10 g/mol. Its IUPAC name is 3-bromo-2,5-dimethyl-6-(2,2,2-trifluoroethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-bromo-2,5-dimethyl-6-(2,2,2-trifluoroethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID82273344
Molecular FormulaC10H9BrF3N3O
Molecular Weight324.10 g/mol
Exact Mass322.99
IUPAC Name3-bromo-2,5-dimethyl-6-(2,2,2-trifluoroethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2c(Br)c(C)[nH]n2c(=O)c1CC(F)(F)F
InChIInChI=1S/C10H9BrF3N3O/c1-4-6(3-10(12,13)14)9(18)17-8(15-4)7(11)5(2)16-17/h16H,3H2,1-2H3
InChIKeyLQUCVENUSCPIEJ-UHFFFAOYSA-N
XLogP2.51
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.10
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2,5-dimethyl-6-(2,2,2-trifluoroethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-bromo-2,5-dimethyl-6-(2,2,2-trifluoroethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 82273344) is 3-bromo-2,5-dimethyl-6-(2,2,2-trifluoroethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-bromo-2,5-dimethyl-6-(2,2,2-trifluoroethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-bromo-2,5-dimethyl-6-(2,2,2-trifluoroethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1nc2c(Br)c(C)[nH]n2c(=O)c1CC(F)(F)F.
What is the InChIKey of 3-bromo-2,5-dimethyl-6-(2,2,2-trifluoroethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is LQUCVENUSCPIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF3N3O/c1-4-6(3-10(12,13)14)9(18)17-8(15-4)7(11)5(2)16-17/h16H,3H2,1-2H3.
What are the key properties of 3-bromo-2,5-dimethyl-6-(2,2,2-trifluoroethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
3-bromo-2,5-dimethyl-6-(2,2,2-trifluoroethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 324.10 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,5-dimethyl-6-(2,2,2-trifluoroethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 82273344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).