5-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one

C16H16F3N5O2 — CID 27559589

IUPAC5-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1cc(C(=O)Cn2cnc3c(cnn3C)c2=O)c(C)n1CC(F)(F)F
InChIInChI=1S/C16H16F3N5O2/c1-9-4-11(10(2)24(9)7-16(17,18)19)13(25)6-23-8-20-14-12(15(23)26)5-21-22(14)3/h4-5,8H,6-7H2,1-3H3
InChIKeyWKKYUNZBBKBGFA-UHFFFAOYSA-N
MW367.33 g/mol
LogP1.99
Rot. Bonds4

About 5-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one

5-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 27559589) has the molecular formula C16H16F3N5O2 and a molecular weight of 367.33 g/mol. Its IUPAC name is 5-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
PubChem CID27559589
Molecular FormulaC16H16F3N5O2
Molecular Weight367.33 g/mol
Exact Mass367.13
IUPAC Name5-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1cc(C(=O)Cn2cnc3c(cnn3C)c2=O)c(C)n1CC(F)(F)F
InChIInChI=1S/C16H16F3N5O2/c1-9-4-11(10(2)24(9)7-16(17,18)19)13(25)6-23-8-20-14-12(15(23)26)5-21-22(14)3/h4-5,8H,6-7H2,1-3H3
InChIKeyWKKYUNZBBKBGFA-UHFFFAOYSA-N
XLogP1.99
TPSA74.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one (CID 27559589) is 5-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one is Cc1cc(C(=O)Cn2cnc3c(cnn3C)c2=O)c(C)n1CC(F)(F)F.
What is the InChIKey of 5-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is WKKYUNZBBKBGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O2/c1-9-4-11(10(2)24(9)7-16(17,18)19)13(25)6-23-8-20-14-12(15(23)26)5-21-22(14)3/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 5-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one?
5-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 367.33 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 27559589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).