3-bromo-6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C14H10BrF3N4O — CID 145195018

IUPAC3-bromo-6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(Br)nn2Cc2ccc(C(F)(F)F)cc2)c(=O)[nH]1
InChIInChI=1S/C14H10BrF3N4O/c1-7-19-12-10(13(23)20-7)11(15)21-22(12)6-8-2-4-9(5-3-8)14(16,17)18/h2-5H,6H2,1H3,(H,19,20,23)
InChIKeyLBUFNRBNQPBRCX-UHFFFAOYSA-N
MW387.16 g/mol
LogP3.26
Rot. Bonds2

About 3-bromo-6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

3-bromo-6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 145195018) has the molecular formula C14H10BrF3N4O and a molecular weight of 387.16 g/mol. Its IUPAC name is 3-bromo-6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-bromo-6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID145195018
Molecular FormulaC14H10BrF3N4O
Molecular Weight387.16 g/mol
Exact Mass386.00
IUPAC Name3-bromo-6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(Br)nn2Cc2ccc(C(F)(F)F)cc2)c(=O)[nH]1
InChIInChI=1S/C14H10BrF3N4O/c1-7-19-12-10(13(23)20-7)11(15)21-22(12)6-8-2-4-9(5-3-8)14(16,17)18/h2-5H,6H2,1H3,(H,19,20,23)
InChIKeyLBUFNRBNQPBRCX-UHFFFAOYSA-N
XLogP3.26
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.16
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-amino-3-(hydroxymethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 145200285
ethane;1-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3,6-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 145199329
3,6-dimethyl-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106566
3-ethyl-6-methyl-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137277590
3-(difluoromethyl)-6-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 162597685
6-methyl-3-(2,2,2-trifluoroethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106570
2-[6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-3-yl]acetaldehyde
CID 137106444
1-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-3,6-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106550
6-methyl-4-oxo-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbaldehyde
CID 137106435
3-(2-hydroxy-2-methylpropyl)-6-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106741
6-methyl-4-oxo-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile
CID 137106438
3-(2-hydroxypropan-2-yl)-6-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106894

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 3-bromo-6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 145195018) is 3-bromo-6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-bromo-6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 3-bromo-6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1nc2c(c(Br)nn2Cc2ccc(C(F)(F)F)cc2)c(=O)[nH]1.
What is the InChIKey of 3-bromo-6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is LBUFNRBNQPBRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF3N4O/c1-7-19-12-10(13(23)20-7)11(15)21-22(12)6-8-2-4-9(5-3-8)14(16,17)18/h2-5H,6H2,1H3,(H,19,20,23).
What are the key properties of 3-bromo-6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
3-bromo-6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 387.16 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 145195018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).