3-bromo-5-methyl-1-(2,2,2-trifluoroethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one;ethane

C10H12BrF3N4O — CID 145221139

IUPAC3-bromo-5-methyl-1-(2,2,2-trifluoroethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one;ethane
SMILESCC.Cc1nc2c(Br)nn(CC(F)(F)F)c2c(=O)[nH]1
InChIInChI=1S/C8H6BrF3N4O.C2H6/c1-3-13-4-5(7(17)14-3)16(15-6(4)9)2-8(10,11)12;1-2/h2H2,1H3,(H,13,14,17);1-2H3
InChIKeyKUMPRZLWRDVUGO-UHFFFAOYSA-N
MW341.13 g/mol
LogP2.78
Rot. Bonds1

About 3-bromo-5-methyl-1-(2,2,2-trifluoroethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one;ethane

3-bromo-5-methyl-1-(2,2,2-trifluoroethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one;ethane (PubChem CID 145221139) has the molecular formula C10H12BrF3N4O and a molecular weight of 341.13 g/mol. Its IUPAC name is 3-bromo-5-methyl-1-(2,2,2-trifluoroethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one;ethane.

Molecular Properties

Compound Name3-bromo-5-methyl-1-(2,2,2-trifluoroethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one;ethane
PubChem CID145221139
Molecular FormulaC10H12BrF3N4O
Molecular Weight341.13 g/mol
Exact Mass340.01
IUPAC Name3-bromo-5-methyl-1-(2,2,2-trifluoroethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one;ethane
SMILESCC.Cc1nc2c(Br)nn(CC(F)(F)F)c2c(=O)[nH]1
InChIInChI=1S/C8H6BrF3N4O.C2H6/c1-3-13-4-5(7(17)14-3)16(15-6(4)9)2-8(10,11)12;1-2/h2H2,1H3,(H,13,14,17);1-2H3
InChIKeyKUMPRZLWRDVUGO-UHFFFAOYSA-N
XLogP2.78
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.13
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methyl-1-(2,2,2-trifluoroethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one;ethane?
The IUPAC name of 3-bromo-5-methyl-1-(2,2,2-trifluoroethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one;ethane (CID 145221139) is 3-bromo-5-methyl-1-(2,2,2-trifluoroethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one;ethane.
What is the SMILES notation for 3-bromo-5-methyl-1-(2,2,2-trifluoroethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one;ethane?
The canonical SMILES for 3-bromo-5-methyl-1-(2,2,2-trifluoroethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one;ethane is CC.Cc1nc2c(Br)nn(CC(F)(F)F)c2c(=O)[nH]1.
What is the InChIKey of 3-bromo-5-methyl-1-(2,2,2-trifluoroethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one;ethane?
The InChIKey is KUMPRZLWRDVUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3N4O.C2H6/c1-3-13-4-5(7(17)14-3)16(15-6(4)9)2-8(10,11)12;1-2/h2H2,1H3,(H,13,14,17);1-2H3.
What are the key properties of 3-bromo-5-methyl-1-(2,2,2-trifluoroethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one;ethane?
3-bromo-5-methyl-1-(2,2,2-trifluoroethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one;ethane has a molecular weight of 341.13 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methyl-1-(2,2,2-trifluoroethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one;ethane is sourced from PubChem (CID 145221139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).