1-[(1S)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione

C18H16F6N4O2 — CID 137276321

IUPAC1-[(1S)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
SMILESCC(C)(C)[C@@H](c1ccc(C(F)(F)F)cc1)n1nc(C(F)(F)F)c2c(=O)[nH]c(=O)[nH]c21
InChIInChI=1S/C18H16F6N4O2/c1-16(2,3)12(8-4-6-9(7-5-8)17(19,20)21)28-13-10(11(27-28)18(22,23)24)14(29)26-15(30)25-13/h4-7,12H,1-3H3,(H2,25,26,29,30)/t12-/m1/s1
InChIKeyYGLJGTPMIXURER-GFCCVEGCSA-N
MW434.34 g/mol
LogP4.09
Rot. Bonds2

About 1-[(1S)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione

1-[(1S)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione (PubChem CID 137276321) has the molecular formula C18H16F6N4O2 and a molecular weight of 434.34 g/mol. Its IUPAC name is 1-[(1S)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione.

Molecular Properties

Compound Name1-[(1S)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
PubChem CID137276321
Molecular FormulaC18H16F6N4O2
Molecular Weight434.34 g/mol
Exact Mass434.12
IUPAC Name1-[(1S)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
SMILESCC(C)(C)[C@@H](c1ccc(C(F)(F)F)cc1)n1nc(C(F)(F)F)c2c(=O)[nH]c(=O)[nH]c21
InChIInChI=1S/C18H16F6N4O2/c1-16(2,3)12(8-4-6-9(7-5-8)17(19,20)21)28-13-10(11(27-28)18(22,23)24)14(29)26-15(30)25-13/h4-7,12H,1-3H3,(H2,25,26,29,30)/t12-/m1/s1
InChIKeyYGLJGTPMIXURER-GFCCVEGCSA-N
XLogP4.09
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.34
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The IUPAC name of 1-[(1S)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione (CID 137276321) is 1-[(1S)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione.
What is the SMILES notation for 1-[(1S)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The canonical SMILES for 1-[(1S)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione is CC(C)(C)[C@@H](c1ccc(C(F)(F)F)cc1)n1nc(C(F)(F)F)c2c(=O)[nH]c(=O)[nH]c21.
What is the InChIKey of 1-[(1S)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The InChIKey is YGLJGTPMIXURER-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H16F6N4O2/c1-16(2,3)12(8-4-6-9(7-5-8)17(19,20)21)28-13-10(11(27-28)18(22,23)24)14(29)26-15(30)25-13/h4-7,12H,1-3H3,(H2,25,26,29,30)/t12-/m1/s1.
What are the key properties of 1-[(1S)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
1-[(1S)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione has a molecular weight of 434.34 g/mol, XLogP of 4.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 137276321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).