6-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one

C12H15F3N6O — CID 137272091

IUPAC6-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(N2CCCN(CC(F)(F)F)CC2)nc2[nH]ncc12
InChIInChI=1S/C12H15F3N6O/c13-12(14,15)7-20-2-1-3-21(5-4-20)11-17-9-8(6-16-19-9)10(22)18-11/h6H,1-5,7H2,(H2,16,17,18,19,22)
InChIKeyCOPNEGSPNWECNH-UHFFFAOYSA-N
MW316.29 g/mol
LogP0.72
Rot. Bonds2

About 6-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one

6-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137272091) has the molecular formula C12H15F3N6O and a molecular weight of 316.29 g/mol. Its IUPAC name is 6-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137272091
Molecular FormulaC12H15F3N6O
Molecular Weight316.29 g/mol
Exact Mass316.13
IUPAC Name6-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(N2CCCN(CC(F)(F)F)CC2)nc2[nH]ncc12
InChIInChI=1S/C12H15F3N6O/c13-12(14,15)7-20-2-1-3-21(5-4-20)11-17-9-8(6-16-19-9)10(22)18-11/h6H,1-5,7H2,(H2,16,17,18,19,22)
InChIKeyCOPNEGSPNWECNH-UHFFFAOYSA-N
XLogP0.72
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one (CID 137272091) is 6-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one is O=c1[nH]c(N2CCCN(CC(F)(F)F)CC2)nc2[nH]ncc12.
What is the InChIKey of 6-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is COPNEGSPNWECNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N6O/c13-12(14,15)7-20-2-1-3-21(5-4-20)11-17-9-8(6-16-19-9)10(22)18-11/h6H,1-5,7H2,(H2,16,17,18,19,22).
What are the key properties of 6-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one?
6-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 316.29 g/mol, XLogP of 0.72, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137272091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).