5-[(3,4-difluorophenyl)methyl]-7-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;bis(2,2,2-trifluoroacetic acid)

C24H22F8N4O5 — CID 155830242

IUPAC5-[(3,4-difluorophenyl)methyl]-7-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
SMILESFc1ccc(CN2Cc3ccnn3C(COCc3cccnc3)C2)cc1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H20F2N4O.2C2HF3O2/c21-19-4-3-15(8-20(19)22)10-25-11-17-5-7-24-26(17)18(12-25)14-27-13-16-2-1-6-23-9-16;2*3-2(4,5)1(6)7/h1-9,18H,10-14H2;2*(H,6,7)
InChIKeyRVCCUWGIZXMDBT-UHFFFAOYSA-N
MW598.45 g/mol
LogP4.60
Rot. Bonds6

About 5-[(3,4-difluorophenyl)methyl]-7-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;bis(2,2,2-trifluoroacetic acid)

5-[(3,4-difluorophenyl)methyl]-7-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155830242) has the molecular formula C24H22F8N4O5 and a molecular weight of 598.45 g/mol. Its IUPAC name is 5-[(3,4-difluorophenyl)methyl]-7-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name5-[(3,4-difluorophenyl)methyl]-7-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155830242
Molecular FormulaC24H22F8N4O5
Molecular Weight598.45 g/mol
Exact Mass598.15
IUPAC Name5-[(3,4-difluorophenyl)methyl]-7-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
SMILESFc1ccc(CN2Cc3ccnn3C(COCc3cccnc3)C2)cc1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H20F2N4O.2C2HF3O2/c21-19-4-3-15(8-20(19)22)10-25-11-17-5-7-24-26(17)18(12-25)14-27-13-16-2-1-6-23-9-16;2*3-2(4,5)1(6)7/h1-9,18H,10-14H2;2*(H,6,7)
InChIKeyRVCCUWGIZXMDBT-UHFFFAOYSA-N
XLogP4.60
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.45
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[(3,4-difluorophenyl)methyl]-7-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

2-[5-[(3,4-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid
CID 155861561
N-[[5-[(3,4-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155865427
N-methyl-2-[5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]acetamide
CID 131677523
2-[5-[(5-methylfuran-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]-N-(pyridin-3-ylmethyl)acetamide;2,2,2-trifluoroacetic acid
CID 155844147
2-[5-(1,3-benzodioxol-5-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)
CID 155847601
5-(2-phenylmethoxyethyl)-7-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
CID 133137057
2-[5-[(4-ethylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid
CID 155861975
N-methyl-2-[5-[(4-methylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]acetamide;2,2,2-trifluoroacetic acid
CID 155860747
2-[[5-[(2-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155843594
(3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 155824655
7-(cyclopropylmethoxymethyl)-5-[(3-fluorophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155828028
N-[[5-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid
CID 155863419

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-difluorophenyl)methyl]-7-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 5-[(3,4-difluorophenyl)methyl]-7-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;bis(2,2,2-trifluoroacetic acid) (CID 155830242) is 5-[(3,4-difluorophenyl)methyl]-7-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 5-[(3,4-difluorophenyl)methyl]-7-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 5-[(3,4-difluorophenyl)methyl]-7-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;bis(2,2,2-trifluoroacetic acid) is Fc1ccc(CN2Cc3ccnn3C(COCc3cccnc3)C2)cc1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[(3,4-difluorophenyl)methyl]-7-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is RVCCUWGIZXMDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O.2C2HF3O2/c21-19-4-3-15(8-20(19)22)10-25-11-17-5-7-24-26(17)18(12-25)14-27-13-16-2-1-6-23-9-16;2*3-2(4,5)1(6)7/h1-9,18H,10-14H2;2*(H,6,7).
What are the key properties of 5-[(3,4-difluorophenyl)methyl]-7-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
5-[(3,4-difluorophenyl)methyl]-7-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 598.45 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-difluorophenyl)methyl]-7-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155830242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).