1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-6-one

C14H12F3N5O — CID 135512365

IUPAC1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1cc(C)nc(-n2nc(C)c3c(C(F)(F)F)cc(=O)[nH]c32)n1
InChIInChI=1S/C14H12F3N5O/c1-6-4-7(2)19-13(18-6)22-12-11(8(3)21-22)9(14(15,16)17)5-10(23)20-12/h4-5H,1-3H3,(H,20,23)
InChIKeyXKWQQHVZYMRZNN-UHFFFAOYSA-N
MW323.28 g/mol
LogP2.45
Rot. Bonds1

About 1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-6-one

1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135512365) has the molecular formula C14H12F3N5O and a molecular weight of 323.28 g/mol. Its IUPAC name is 1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID135512365
Molecular FormulaC14H12F3N5O
Molecular Weight323.28 g/mol
Exact Mass323.10
IUPAC Name1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1cc(C)nc(-n2nc(C)c3c(C(F)(F)F)cc(=O)[nH]c32)n1
InChIInChI=1S/C14H12F3N5O/c1-6-4-7(2)19-13(18-6)22-12-11(8(3)21-22)9(14(15,16)17)5-10(23)20-12/h4-5H,1-3H3,(H,20,23)
InChIKeyXKWQQHVZYMRZNN-UHFFFAOYSA-N
XLogP2.45
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.28
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-6-one (CID 135512365) is 1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-6-one is Cc1cc(C)nc(-n2nc(C)c3c(C(F)(F)F)cc(=O)[nH]c32)n1.
What is the InChIKey of 1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is XKWQQHVZYMRZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N5O/c1-6-4-7(2)19-13(18-6)22-12-11(8(3)21-22)9(14(15,16)17)5-10(23)20-12/h4-5H,1-3H3,(H,20,23).
What are the key properties of 1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-6-one?
1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 323.28 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135512365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).