5-(oxan-4-yl)-7-(2-piperidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;bis(2,2,2-trifluoroacetic acid)

C22H32F6N4O5 — CID 155830284

IUPAC5-(oxan-4-yl)-7-(2-piperidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc2n(n1)C(CCN1CCCCC1)CN(C1CCOCC1)C2
InChIInChI=1S/C18H30N4O.2C2HF3O2/c1-2-9-20(10-3-1)11-5-18-15-21(16-6-12-23-13-7-16)14-17-4-8-19-22(17)18;2*3-2(4,5)1(6)7/h4,8,16,18H,1-3,5-7,9-15H2;2*(H,6,7)
InChIKeyYPDYKIYPDAJHIK-UHFFFAOYSA-N
MW546.51 g/mol
LogP3.56
Rot. Bonds4

About 5-(oxan-4-yl)-7-(2-piperidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;bis(2,2,2-trifluoroacetic acid)

5-(oxan-4-yl)-7-(2-piperidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155830284) has the molecular formula C22H32F6N4O5 and a molecular weight of 546.51 g/mol. Its IUPAC name is 5-(oxan-4-yl)-7-(2-piperidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name5-(oxan-4-yl)-7-(2-piperidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155830284
Molecular FormulaC22H32F6N4O5
Molecular Weight546.51 g/mol
Exact Mass546.23
IUPAC Name5-(oxan-4-yl)-7-(2-piperidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc2n(n1)C(CCN1CCCCC1)CN(C1CCOCC1)C2
InChIInChI=1S/C18H30N4O.2C2HF3O2/c1-2-9-20(10-3-1)11-5-18-15-21(16-6-12-23-13-7-16)14-17-4-8-19-22(17)18;2*3-2(4,5)1(6)7/h4,8,16,18H,1-3,5-7,9-15H2;2*(H,6,7)
InChIKeyYPDYKIYPDAJHIK-UHFFFAOYSA-N
XLogP3.56
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.51
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[5-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]ethyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155832503
5-cyclobutyl-7-(2-methoxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid
CID 155826068
5-(3-methylphenyl)sulfonyl-7-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid
CID 155866458
2-[7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155844178
2-[(7R)-5-cyclopentyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]-1-morpholin-4-ylethanone
CID 124790894
5-cyclopentyl-7-(pyridin-2-yloxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid
CID 171693010
2-cyclopentyloxy-1-[(7S)-7-(2-piperidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
CID 124785757
N-[2-(5-cyclopentyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl)ethyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155850249
N,N-diethyl-2-[(7R)-5-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]ethanamine
CID 124825585
3-methyl-1-[7-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]butan-1-one
CID 131678513
N-[2-[(7R)-5-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]ethyl]ethanesulfonamide
CID 124895374
1-(3,3-difluoroazetidin-1-yl)-2-[5-(oxan-4-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155861648

Frequently Asked Questions

What is the IUPAC name of 5-(oxan-4-yl)-7-(2-piperidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 5-(oxan-4-yl)-7-(2-piperidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;bis(2,2,2-trifluoroacetic acid) (CID 155830284) is 5-(oxan-4-yl)-7-(2-piperidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 5-(oxan-4-yl)-7-(2-piperidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 5-(oxan-4-yl)-7-(2-piperidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc2n(n1)C(CCN1CCCCC1)CN(C1CCOCC1)C2.
What is the InChIKey of 5-(oxan-4-yl)-7-(2-piperidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is YPDYKIYPDAJHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O.2C2HF3O2/c1-2-9-20(10-3-1)11-5-18-15-21(16-6-12-23-13-7-16)14-17-4-8-19-22(17)18;2*3-2(4,5)1(6)7/h4,8,16,18H,1-3,5-7,9-15H2;2*(H,6,7).
What are the key properties of 5-(oxan-4-yl)-7-(2-piperidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
5-(oxan-4-yl)-7-(2-piperidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 546.51 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxan-4-yl)-7-(2-piperidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155830284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).