3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

C21H18F3N5O — CID 91175371

IUPAC3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESO=C(c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)N1CCN2C=CCC2C1
InChIInChI=1S/C21H18F3N5O/c22-21(23,24)18-11-16(14-5-2-1-3-6-14)25-19-12-17(26-29(18)19)20(30)28-10-9-27-8-4-7-15(27)13-28/h1-6,8,11-12,15H,7,9-10,13H2
InChIKeyXDJYYVYMYYPGLC-UHFFFAOYSA-N
MW413.40 g/mol
LogP3.46
Rot. Bonds2

About 3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 91175371) has the molecular formula C21H18F3N5O and a molecular weight of 413.40 g/mol. Its IUPAC name is 3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

Compound Name3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
PubChem CID91175371
Molecular FormulaC21H18F3N5O
Molecular Weight413.40 g/mol
Exact Mass413.15
IUPAC Name3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESO=C(c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)N1CCN2C=CCC2C1
InChIInChI=1S/C21H18F3N5O/c22-21(23,24)18-11-16(14-5-2-1-3-6-14)25-19-12-17(26-29(18)19)20(30)28-10-9-27-8-4-7-15(27)13-28/h1-6,8,11-12,15H,7,9-10,13H2
InChIKeyXDJYYVYMYYPGLC-UHFFFAOYSA-N
XLogP3.46
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The IUPAC name of 3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (CID 91175371) is 3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.
What is the SMILES notation for 3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The canonical SMILES for 3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is O=C(c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)N1CCN2C=CCC2C1.
What is the InChIKey of 3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The InChIKey is XDJYYVYMYYPGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O/c22-21(23,24)18-11-16(14-5-2-1-3-6-14)25-19-12-17(26-29(18)19)20(30)28-10-9-27-8-4-7-15(27)13-28/h1-6,8,11-12,15H,7,9-10,13H2.
What are the key properties of 3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 413.40 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 91175371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).