3-methyl-6-(2-propoxyphenyl)-1-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C17H17F3N4O2 — CID 135419318

IUPAC3-methyl-6-(2-propoxyphenyl)-1-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCCOc1ccccc1-c1nc2c(c(C)nn2CC(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C17H17F3N4O2/c1-3-8-26-12-7-5-4-6-11(12)14-21-15-13(16(25)22-14)10(2)23-24(15)9-17(18,19)20/h4-7H,3,8-9H2,1-2H3,(H,21,22,25)
InChIKeyNFKJJNMSJBDQPY-UHFFFAOYSA-N
MW366.34 g/mol
LogP3.45
Rot. Bonds5

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

3-methyl-6-(2-propoxyphenyl)-1-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135419318) has the molecular formula C17H17F3N4O2 and a molecular weight of 366.34 g/mol. Its IUPAC name is 3-methyl-6-(2-propoxyphenyl)-1-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-6-(2-propoxyphenyl)-1-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135419318
Molecular FormulaC17H17F3N4O2
Molecular Weight366.34 g/mol
Exact Mass366.13
IUPAC Name3-methyl-6-(2-propoxyphenyl)-1-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCCOc1ccccc1-c1nc2c(c(C)nn2CC(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C17H17F3N4O2/c1-3-8-26-12-7-5-4-6-11(12)14-21-15-13(16(25)22-14)10(2)23-24(15)9-17(18,19)20/h4-7H,3,8-9H2,1-2H3,(H,21,22,25)
InChIKeyNFKJJNMSJBDQPY-UHFFFAOYSA-N
XLogP3.45
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-(2-propoxyphenyl)-1-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-6-(2-propoxyphenyl)-1-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135419318) is 3-methyl-6-(2-propoxyphenyl)-1-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-6-(2-propoxyphenyl)-1-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-6-(2-propoxyphenyl)-1-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CCCOc1ccccc1-c1nc2c(c(C)nn2CC(F)(F)F)c(=O)[nH]1.
What is the InChIKey of 3-methyl-6-(2-propoxyphenyl)-1-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is NFKJJNMSJBDQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O2/c1-3-8-26-12-7-5-4-6-11(12)14-21-15-13(16(25)22-14)10(2)23-24(15)9-17(18,19)20/h4-7H,3,8-9H2,1-2H3,(H,21,22,25).
What are the key properties of 3-methyl-6-(2-propoxyphenyl)-1-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
3-methyl-6-(2-propoxyphenyl)-1-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 366.34 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-(2-propoxyphenyl)-1-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135419318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).