1-[1-(4-methylphenyl)ethyl]-3-(2,2,2-trifluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione

C16H15F3N4O2 — CID 137306305

IUPAC1-[1-(4-methylphenyl)ethyl]-3-(2,2,2-trifluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
SMILESCc1ccc(C(C)n2nc(CC(F)(F)F)c3c(=O)[nH]c(=O)[nH]c32)cc1
InChIInChI=1S/C16H15F3N4O2/c1-8-3-5-10(6-4-8)9(2)23-13-12(14(24)21-15(25)20-13)11(22-23)7-16(17,18)19/h3-6,9H,7H2,1-2H3,(H2,20,21,24,25)
InChIKeySCQCSJYWYOZYBJ-UHFFFAOYSA-N
MW352.32 g/mol
LogP2.44
Rot. Bonds3

About 1-[1-(4-methylphenyl)ethyl]-3-(2,2,2-trifluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione

1-[1-(4-methylphenyl)ethyl]-3-(2,2,2-trifluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione (PubChem CID 137306305) has the molecular formula C16H15F3N4O2 and a molecular weight of 352.32 g/mol. Its IUPAC name is 1-[1-(4-methylphenyl)ethyl]-3-(2,2,2-trifluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione.

Molecular Properties

Compound Name1-[1-(4-methylphenyl)ethyl]-3-(2,2,2-trifluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
PubChem CID137306305
Molecular FormulaC16H15F3N4O2
Molecular Weight352.32 g/mol
Exact Mass352.11
IUPAC Name1-[1-(4-methylphenyl)ethyl]-3-(2,2,2-trifluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
SMILESCc1ccc(C(C)n2nc(CC(F)(F)F)c3c(=O)[nH]c(=O)[nH]c32)cc1
InChIInChI=1S/C16H15F3N4O2/c1-8-3-5-10(6-4-8)9(2)23-13-12(14(24)21-15(25)20-13)11(22-23)7-16(17,18)19/h3-6,9H,7H2,1-2H3,(H2,20,21,24,25)
InChIKeySCQCSJYWYOZYBJ-UHFFFAOYSA-N
XLogP2.44
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methylphenyl)ethyl]-3-(2,2,2-trifluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The IUPAC name of 1-[1-(4-methylphenyl)ethyl]-3-(2,2,2-trifluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione (CID 137306305) is 1-[1-(4-methylphenyl)ethyl]-3-(2,2,2-trifluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione.
What is the SMILES notation for 1-[1-(4-methylphenyl)ethyl]-3-(2,2,2-trifluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The canonical SMILES for 1-[1-(4-methylphenyl)ethyl]-3-(2,2,2-trifluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione is Cc1ccc(C(C)n2nc(CC(F)(F)F)c3c(=O)[nH]c(=O)[nH]c32)cc1.
What is the InChIKey of 1-[1-(4-methylphenyl)ethyl]-3-(2,2,2-trifluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The InChIKey is SCQCSJYWYOZYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O2/c1-8-3-5-10(6-4-8)9(2)23-13-12(14(24)21-15(25)20-13)11(22-23)7-16(17,18)19/h3-6,9H,7H2,1-2H3,(H2,20,21,24,25).
What are the key properties of 1-[1-(4-methylphenyl)ethyl]-3-(2,2,2-trifluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
1-[1-(4-methylphenyl)ethyl]-3-(2,2,2-trifluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione has a molecular weight of 352.32 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methylphenyl)ethyl]-3-(2,2,2-trifluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 137306305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).