5-(furan-2-ylmethyl)-7-[2-(oxan-4-ylmethoxy)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid

C21H28F3N3O5 — CID 155832223

IUPAC5-(furan-2-ylmethyl)-7-[2-(oxan-4-ylmethoxy)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1coc(CN2Cc3ccnn3C(CCOCC3CCOCC3)C2)c1
InChIInChI=1S/C19H27N3O3.C2HF3O2/c1-2-19(25-8-1)14-21-12-17-3-7-20-22(17)18(13-21)6-11-24-15-16-4-9-23-10-5-16;3-2(4,5)1(6)7/h1-3,7-8,16,18H,4-6,9-15H2;(H,6,7)
InChIKeyFUJBXMKCOJYGPC-UHFFFAOYSA-N
MW459.47 g/mol
LogP3.50
Rot. Bonds7

About 5-(furan-2-ylmethyl)-7-[2-(oxan-4-ylmethoxy)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid

5-(furan-2-ylmethyl)-7-[2-(oxan-4-ylmethoxy)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid (PubChem CID 155832223) has the molecular formula C21H28F3N3O5 and a molecular weight of 459.47 g/mol. Its IUPAC name is 5-(furan-2-ylmethyl)-7-[2-(oxan-4-ylmethoxy)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(furan-2-ylmethyl)-7-[2-(oxan-4-ylmethoxy)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid
PubChem CID155832223
Molecular FormulaC21H28F3N3O5
Molecular Weight459.47 g/mol
Exact Mass459.20
IUPAC Name5-(furan-2-ylmethyl)-7-[2-(oxan-4-ylmethoxy)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1coc(CN2Cc3ccnn3C(CCOCC3CCOCC3)C2)c1
InChIInChI=1S/C19H27N3O3.C2HF3O2/c1-2-19(25-8-1)14-21-12-17-3-7-20-22(17)18(13-21)6-11-24-15-16-4-9-23-10-5-16;3-2(4,5)1(6)7/h1-3,7-8,16,18H,4-6,9-15H2;(H,6,7)
InChIKeyFUJBXMKCOJYGPC-UHFFFAOYSA-N
XLogP3.50
TPSA89.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(furan-2-ylmethyl)-7-[2-(oxan-4-ylmethoxy)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
CID 131671998
7-(cyclopropylmethoxymethyl)-5-(furan-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118743188
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
8-[2-(cyclopropylmethoxy)ethyl]-2-(furan-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 155862381
(7S)-7-[2-(cyclopropylmethoxy)ethyl]-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
CID 124790492
(1-methylpyrrol-2-yl)-[(7S)-7-[2-(oxan-4-ylmethoxy)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
CID 124815855
(1-methylpyrrol-2-yl)-[(7R)-7-[2-(oxan-4-ylmethoxy)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
CID 124815853
N-[2-[5-(furan-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]ethyl]-3-methylbutanamide
CID 131677947
(7S)-N,N-dimethyl-7-[2-(oxan-4-ylmethoxy)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-sulfonamide
CID 124805248
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
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
5-(furan-2-ylmethyl)-7-[(4-methylpyrimidin-2-yl)oxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
CID 133143458

Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-ylmethyl)-7-[2-(oxan-4-ylmethoxy)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(furan-2-ylmethyl)-7-[2-(oxan-4-ylmethoxy)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid (CID 155832223) is 5-(furan-2-ylmethyl)-7-[2-(oxan-4-ylmethoxy)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(furan-2-ylmethyl)-7-[2-(oxan-4-ylmethoxy)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(furan-2-ylmethyl)-7-[2-(oxan-4-ylmethoxy)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1coc(CN2Cc3ccnn3C(CCOCC3CCOCC3)C2)c1.
What is the InChIKey of 5-(furan-2-ylmethyl)-7-[2-(oxan-4-ylmethoxy)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid?
The InChIKey is FUJBXMKCOJYGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3.C2HF3O2/c1-2-19(25-8-1)14-21-12-17-3-7-20-22(17)18(13-21)6-11-24-15-16-4-9-23-10-5-16;3-2(4,5)1(6)7/h1-3,7-8,16,18H,4-6,9-15H2;(H,6,7).
What are the key properties of 5-(furan-2-ylmethyl)-7-[2-(oxan-4-ylmethoxy)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid?
5-(furan-2-ylmethyl)-7-[2-(oxan-4-ylmethoxy)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid has a molecular weight of 459.47 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-ylmethyl)-7-[2-(oxan-4-ylmethoxy)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155832223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).