3-(dimethylamino)-2-methyl-6-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one

C9H10F3N5O — CID 135702349

IUPAC3-(dimethylamino)-2-methyl-6-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCN(C)c1c2c(=O)[nH]c(C(F)(F)F)nc2nn1C
InChIInChI=1S/C9H10F3N5O/c1-16(2)7-4-5(15-17(7)3)13-8(9(10,11)12)14-6(4)18/h1-3H3,(H,13,14,15,18)
InChIKeyWJMIYVSINZGQIE-UHFFFAOYSA-N
MW261.21 g/mol
LogP0.74
Rot. Bonds1

About 3-(dimethylamino)-2-methyl-6-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one

3-(dimethylamino)-2-methyl-6-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 135702349) has the molecular formula C9H10F3N5O and a molecular weight of 261.21 g/mol. Its IUPAC name is 3-(dimethylamino)-2-methyl-6-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(dimethylamino)-2-methyl-6-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one
PubChem CID135702349
Molecular FormulaC9H10F3N5O
Molecular Weight261.21 g/mol
Exact Mass261.08
IUPAC Name3-(dimethylamino)-2-methyl-6-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCN(C)c1c2c(=O)[nH]c(C(F)(F)F)nc2nn1C
InChIInChI=1S/C9H10F3N5O/c1-16(2)7-4-5(15-17(7)3)13-8(9(10,11)12)14-6(4)18/h1-3H3,(H,13,14,15,18)
InChIKeyWJMIYVSINZGQIE-UHFFFAOYSA-N
XLogP0.74
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.21
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-2-methyl-6-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-(dimethylamino)-2-methyl-6-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one (CID 135702349) is 3-(dimethylamino)-2-methyl-6-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-(dimethylamino)-2-methyl-6-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-(dimethylamino)-2-methyl-6-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one is CN(C)c1c2c(=O)[nH]c(C(F)(F)F)nc2nn1C.
What is the InChIKey of 3-(dimethylamino)-2-methyl-6-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is WJMIYVSINZGQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N5O/c1-16(2)7-4-5(15-17(7)3)13-8(9(10,11)12)14-6(4)18/h1-3H3,(H,13,14,15,18).
What are the key properties of 3-(dimethylamino)-2-methyl-6-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one?
3-(dimethylamino)-2-methyl-6-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 261.21 g/mol, XLogP of 0.74, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-2-methyl-6-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135702349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).