1-methyl-5-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrazolo[5,4-d]pyrimidin-4-one

C19H19F3N6O2 — CID 46976606

IUPAC1-methyl-5-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESCn1ncc2c(=O)n(CC(=O)N3CCN(c4ccccc4C(F)(F)F)CC3)cnc21
InChIInChI=1S/C19H19F3N6O2/c1-25-17-13(10-24-25)18(30)28(12-23-17)11-16(29)27-8-6-26(7-9-27)15-5-3-2-4-14(15)19(20,21)22/h2-5,10,12H,6-9,11H2,1H3
InChIKeyXLAAWPYKQCNTPX-UHFFFAOYSA-N
MW420.40 g/mol
LogP1.50
Rot. Bonds3

About 1-methyl-5-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrazolo[5,4-d]pyrimidin-4-one

1-methyl-5-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 46976606) has the molecular formula C19H19F3N6O2 and a molecular weight of 420.40 g/mol. Its IUPAC name is 1-methyl-5-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-methyl-5-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID46976606
Molecular FormulaC19H19F3N6O2
Molecular Weight420.40 g/mol
Exact Mass420.15
IUPAC Name1-methyl-5-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESCn1ncc2c(=O)n(CC(=O)N3CCN(c4ccccc4C(F)(F)F)CC3)cnc21
InChIInChI=1S/C19H19F3N6O2/c1-25-17-13(10-24-25)18(30)28(12-23-17)11-16(29)27-8-6-26(7-9-27)15-5-3-2-4-14(15)19(20,21)22/h2-5,10,12H,6-9,11H2,1H3
InChIKeyXLAAWPYKQCNTPX-UHFFFAOYSA-N
XLogP1.50
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-methyl-5-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 46976606) is 1-methyl-5-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-methyl-5-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-methyl-5-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrazolo[5,4-d]pyrimidin-4-one is Cn1ncc2c(=O)n(CC(=O)N3CCN(c4ccccc4C(F)(F)F)CC3)cnc21.
What is the InChIKey of 1-methyl-5-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is XLAAWPYKQCNTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N6O2/c1-25-17-13(10-24-25)18(30)28(12-23-17)11-16(29)27-8-6-26(7-9-27)15-5-3-2-4-14(15)19(20,21)22/h2-5,10,12H,6-9,11H2,1H3.
What are the key properties of 1-methyl-5-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrazolo[5,4-d]pyrimidin-4-one?
1-methyl-5-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 420.40 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 46976606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).