N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2,3-dimethoxybenzamide;2,2,2-trifluoroacetic acid

C25H26F3N3O6 — CID 155864674

IUPACN-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2,3-dimethoxybenzamide;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(C(=O)NCC2OCCc3cn(Cc4ccccc4)nc32)c1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C23H25N3O4.C2HF3O2/c1-28-19-10-6-9-18(22(19)29-2)23(27)24-13-20-21-17(11-12-30-20)15-26(25-21)14-16-7-4-3-5-8-16;3-2(4,5)1(6)7/h3-10,15,20H,11-14H2,1-2H3,(H,24,27);(H,6,7)
InChIKeyGEXYHGRNDNDPNA-UHFFFAOYSA-N
MW521.49 g/mol
LogP3.63
Rot. Bonds7

About N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2,3-dimethoxybenzamide;2,2,2-trifluoroacetic acid

N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2,3-dimethoxybenzamide;2,2,2-trifluoroacetic acid (PubChem CID 155864674) has the molecular formula C25H26F3N3O6 and a molecular weight of 521.49 g/mol. Its IUPAC name is N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2,3-dimethoxybenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2,3-dimethoxybenzamide;2,2,2-trifluoroacetic acid
PubChem CID155864674
Molecular FormulaC25H26F3N3O6
Molecular Weight521.49 g/mol
Exact Mass521.18
IUPAC NameN-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2,3-dimethoxybenzamide;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(C(=O)NCC2OCCc3cn(Cc4ccccc4)nc32)c1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C23H25N3O4.C2HF3O2/c1-28-19-10-6-9-18(22(19)29-2)23(27)24-13-20-21-17(11-12-30-20)15-26(25-21)14-16-7-4-3-5-8-16;3-2(4,5)1(6)7/h3-10,15,20H,11-14H2,1-2H3,(H,24,27);(H,6,7)
InChIKeyGEXYHGRNDNDPNA-UHFFFAOYSA-N
XLogP3.63
TPSA111.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.49
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2-phenylacetamide;2,2,2-trifluoroacetic acid
CID 155866200
N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2,5-dichlorobenzamide;2,2,2-trifluoroacetic acid
CID 155866189
N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155866159
N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-5-tert-butyl-2-methylfuran-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155866299
N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-1-methylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155866254
N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-1-fluorocyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155865008
2-acetamido-N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]acetamide;2,2,2-trifluoroacetic acid
CID 155866234
N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-4-propoxybenzamide;2,2,2-trifluoroacetic acid
CID 155866109
N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-3-methoxy-4-methylbenzamide
CID 131682787
N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2-(2-fluorophenyl)acetamide;2,2,2-trifluoroacetic acid
CID 155866201
N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-4,6-dimethylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155866207
N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2,5-difluorobenzamide
CID 131682862

Frequently Asked Questions

What is the IUPAC name of N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2,3-dimethoxybenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2,3-dimethoxybenzamide;2,2,2-trifluoroacetic acid (CID 155864674) is N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2,3-dimethoxybenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2,3-dimethoxybenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2,3-dimethoxybenzamide;2,2,2-trifluoroacetic acid is COc1cccc(C(=O)NCC2OCCc3cn(Cc4ccccc4)nc32)c1OC.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2,3-dimethoxybenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is GEXYHGRNDNDPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4.C2HF3O2/c1-28-19-10-6-9-18(22(19)29-2)23(27)24-13-20-21-17(11-12-30-20)15-26(25-21)14-16-7-4-3-5-8-16;3-2(4,5)1(6)7/h3-10,15,20H,11-14H2,1-2H3,(H,24,27);(H,6,7).
What are the key properties of N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2,3-dimethoxybenzamide;2,2,2-trifluoroacetic acid?
N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2,3-dimethoxybenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 521.49 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2,3-dimethoxybenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155864674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).