6-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one

C12H14F3N5O2 — CID 137193995

IUPAC6-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(N2CCCC(O)(C(F)(F)F)CC2)nc2[nH]ncc12
InChIInChI=1S/C12H14F3N5O2/c13-12(14,15)11(22)2-1-4-20(5-3-11)10-17-8-7(6-16-19-8)9(21)18-10/h6,22H,1-5H2,(H2,16,17,18,19,21)
InChIKeyYZZLOEMILCXAHA-UHFFFAOYSA-N
MW317.27 g/mol
LogP0.93
Rot. Bonds1

About 6-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one

6-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137193995) has the molecular formula C12H14F3N5O2 and a molecular weight of 317.27 g/mol. Its IUPAC name is 6-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137193995
Molecular FormulaC12H14F3N5O2
Molecular Weight317.27 g/mol
Exact Mass317.11
IUPAC Name6-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(N2CCCC(O)(C(F)(F)F)CC2)nc2[nH]ncc12
InChIInChI=1S/C12H14F3N5O2/c13-12(14,15)11(22)2-1-4-20(5-3-11)10-17-8-7(6-16-19-8)9(21)18-10/h6,22H,1-5H2,(H2,16,17,18,19,21)
InChIKeyYZZLOEMILCXAHA-UHFFFAOYSA-N
XLogP0.93
TPSA97.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one (CID 137193995) is 6-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one is O=c1[nH]c(N2CCCC(O)(C(F)(F)F)CC2)nc2[nH]ncc12.
What is the InChIKey of 6-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is YZZLOEMILCXAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N5O2/c13-12(14,15)11(22)2-1-4-20(5-3-11)10-17-8-7(6-16-19-8)9(21)18-10/h6,22H,1-5H2,(H2,16,17,18,19,21).
What are the key properties of 6-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one?
6-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 317.27 g/mol, XLogP of 0.93, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137193995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).