5-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one

C15H13F3N4O — CID 137157959

IUPAC5-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one
SMILESCc1nc2c(C(C)c3ccc(C(F)(F)F)cc3)[nH]nc2c(=O)[nH]1
InChIInChI=1S/C15H13F3N4O/c1-7(9-3-5-10(6-4-9)15(16,17)18)11-12-13(22-21-11)14(23)20-8(2)19-12/h3-7H,1-2H3,(H,21,22)(H,19,20,23)
InChIKeyVGEZNJXGAIKFKY-UHFFFAOYSA-N
MW322.29 g/mol
LogP3.13
Rot. Bonds2

About 5-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one

5-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 137157959) has the molecular formula C15H13F3N4O and a molecular weight of 322.29 g/mol. Its IUPAC name is 5-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one
PubChem CID137157959
Molecular FormulaC15H13F3N4O
Molecular Weight322.29 g/mol
Exact Mass322.10
IUPAC Name5-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one
SMILESCc1nc2c(C(C)c3ccc(C(F)(F)F)cc3)[nH]nc2c(=O)[nH]1
InChIInChI=1S/C15H13F3N4O/c1-7(9-3-5-10(6-4-9)15(16,17)18)11-12-13(22-21-11)14(23)20-8(2)19-12/h3-7H,1-2H3,(H,21,22)(H,19,20,23)
InChIKeyVGEZNJXGAIKFKY-UHFFFAOYSA-N
XLogP3.13
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 5-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one (CID 137157959) is 5-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 5-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 5-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one is Cc1nc2c(C(C)c3ccc(C(F)(F)F)cc3)[nH]nc2c(=O)[nH]1.
What is the InChIKey of 5-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is VGEZNJXGAIKFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4O/c1-7(9-3-5-10(6-4-9)15(16,17)18)11-12-13(22-21-11)14(23)20-8(2)19-12/h3-7H,1-2H3,(H,21,22)(H,19,20,23).
What are the key properties of 5-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one?
5-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 322.29 g/mol, XLogP of 3.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 137157959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).