5-cyclobutyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;bis(2,2,2-trifluoroacetic acid)

C21H24F6N4O5 — CID 155826910

IUPAC5-cyclobutyl-7-(pyridin-2-ylmethoxymethyl)-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.c1ccc(COCC2CN(C3CCC3)Cc3ccnn32)nc1
InChIInChI=1S/C17H22N4O.2C2HF3O2/c1-2-8-18-14(4-1)12-22-13-17-11-20(15-5-3-6-15)10-16-7-9-19-21(16)17;2*3-2(4,5)1(6)7/h1-2,4,7-9,15,17H,3,5-6,10-13H2;2*(H,6,7)
InChIKeyKOVVQCRFFZEXBP-UHFFFAOYSA-N
MW526.43 g/mol
LogP3.67
Rot. Bonds5

About 5-cyclobutyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;bis(2,2,2-trifluoroacetic acid)

5-cyclobutyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155826910) has the molecular formula C21H24F6N4O5 and a molecular weight of 526.43 g/mol. Its IUPAC name is 5-cyclobutyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name5-cyclobutyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155826910
Molecular FormulaC21H24F6N4O5
Molecular Weight526.43 g/mol
Exact Mass526.17
IUPAC Name5-cyclobutyl-7-(pyridin-2-ylmethoxymethyl)-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.c1ccc(COCC2CN(C3CCC3)Cc3ccnn32)nc1
InChIInChI=1S/C17H22N4O.2C2HF3O2/c1-2-8-18-14(4-1)12-22-13-17-11-20(15-5-3-6-15)10-16-7-9-19-21(16)17;2*3-2(4,5)1(6)7/h1-2,4,7-9,15,17H,3,5-6,10-13H2;2*(H,6,7)
InChIKeyKOVVQCRFFZEXBP-UHFFFAOYSA-N
XLogP3.67
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.43
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-(2-pyridinylmethyl)-5-(3,3,3-trifluoro-1-methylpropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 45162865
1-(3-methyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(pyridin-2-ylmethyl)methanamine;2,2,2-trifluoroacetic acid
CID 118742813
2-ethoxy-1-[1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118743587
7-(cyclopropylmethoxymethyl)-2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazole;2,2,2-trifluoroacetic acid
CID 118744324
7-(cyclopropylmethoxymethyl)-1-ethyl-6-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 118745707
1-methyl-4-(phenylmethoxymethyl)-5-(pyridin-4-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 118745774
N,N-dimethyl-2-[[1-methyl-6-[(6-methyl-2-pyridinyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]methoxy]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 118745834
2-(dimethylamino)-1-[1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
CID 118746146
3-(methoxymethyl)-1-propan-2-yl-6-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 118746180
1-methyl-4-(phenylmethoxymethyl)-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 118746713
7-(Pyridin-3-ylmethoxymethyl)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)
CID 118747044
1-(oxan-4-yl)-N-[[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]methanamine;tris(2,2,2-trifluoroacetic acid)
CID 118747136

Frequently Asked Questions

What is the IUPAC name of 5-cyclobutyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 5-cyclobutyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;bis(2,2,2-trifluoroacetic acid) (CID 155826910) is 5-cyclobutyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 5-cyclobutyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 5-cyclobutyl-7-(pyridin-2-ylmethoxymethyl)-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.c1ccc(COCC2CN(C3CCC3)Cc3ccnn32)nc1.
What is the InChIKey of 5-cyclobutyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KOVVQCRFFZEXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O.2C2HF3O2/c1-2-8-18-14(4-1)12-22-13-17-11-20(15-5-3-6-15)10-16-7-9-19-21(16)17;2*3-2(4,5)1(6)7/h1-2,4,7-9,15,17H,3,5-6,10-13H2;2*(H,6,7).
What are the key properties of 5-cyclobutyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
5-cyclobutyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 526.43 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclobutyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155826910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).