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

C26H28F3N3O5 — CID 155866109

IUPACN-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-4-propoxybenzamide;2,2,2-trifluoroacetic acid
SMILESCCCOc1ccc(C(=O)NCC2OCCc3cn(Cc4ccccc4)nc32)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H27N3O3.C2HF3O2/c1-2-13-29-21-10-8-19(9-11-21)24(28)25-15-22-23-20(12-14-30-22)17-27(26-23)16-18-6-4-3-5-7-18;3-2(4,5)1(6)7/h3-11,17,22H,2,12-16H2,1H3,(H,25,28);(H,6,7)
InChIKeyCLLQNAAWLSMVEB-UHFFFAOYSA-N
MW519.52 g/mol
LogP4.40
Rot. Bonds8

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

N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-4-propoxybenzamide;2,2,2-trifluoroacetic acid (PubChem CID 155866109) has the molecular formula C26H28F3N3O5 and a molecular weight of 519.52 g/mol. Its IUPAC name is N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-4-propoxybenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-4-propoxybenzamide;2,2,2-trifluoroacetic acid
PubChem CID155866109
Molecular FormulaC26H28F3N3O5
Molecular Weight519.52 g/mol
Exact Mass519.20
IUPAC NameN-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-4-propoxybenzamide;2,2,2-trifluoroacetic acid
SMILESCCCOc1ccc(C(=O)NCC2OCCc3cn(Cc4ccccc4)nc32)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H27N3O3.C2HF3O2/c1-2-13-29-21-10-8-19(9-11-21)24(28)25-15-22-23-20(12-14-30-22)17-27(26-23)16-18-6-4-3-5-7-18;3-2(4,5)1(6)7/h3-11,17,22H,2,12-16H2,1H3,(H,25,28);(H,6,7)
InChIKeyCLLQNAAWLSMVEB-UHFFFAOYSA-N
XLogP4.40
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.52
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-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]-2-(trifluoromethyl)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155866017
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]-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
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
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]-2,5-dichlorobenzamide;2,2,2-trifluoroacetic acid
CID 155866189
N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2-(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]-5-tert-butyl-2-methylfuran-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155866299

Frequently Asked Questions

What is the IUPAC name of N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-4-propoxybenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-4-propoxybenzamide;2,2,2-trifluoroacetic acid (CID 155866109) is N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-4-propoxybenzamide;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]-4-propoxybenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-4-propoxybenzamide;2,2,2-trifluoroacetic acid is CCCOc1ccc(C(=O)NCC2OCCc3cn(Cc4ccccc4)nc32)cc1.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]-4-propoxybenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is CLLQNAAWLSMVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3.C2HF3O2/c1-2-13-29-21-10-8-19(9-11-21)24(28)25-15-22-23-20(12-14-30-22)17-27(26-23)16-18-6-4-3-5-7-18;3-2(4,5)1(6)7/h3-11,17,22H,2,12-16H2,1H3,(H,25,28);(H,6,7).
What are the key properties of N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-4-propoxybenzamide;2,2,2-trifluoroacetic acid?
N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-4-propoxybenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 519.52 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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]-4-propoxybenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155866109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).