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

C20H23F3N4O5 — CID 155866234

IUPAC2-acetamido-N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)NCC(=O)NCC1OCCc2cn(Cc3ccccc3)nc21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N4O3.C2HF3O2/c1-13(23)19-10-17(24)20-9-16-18-15(7-8-25-16)12-22(21-18)11-14-5-3-2-4-6-14;3-2(4,5)1(6)7/h2-6,12,16H,7-11H2,1H3,(H,19,23)(H,20,24);(H,6,7)
InChIKeyXXQFFVWNQPZYNJ-UHFFFAOYSA-N
MW456.42 g/mol
LogP1.43
Rot. Bonds6

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

2-acetamido-N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 155866234) has the molecular formula C20H23F3N4O5 and a molecular weight of 456.42 g/mol. Its IUPAC name is 2-acetamido-N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-acetamido-N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID155866234
Molecular FormulaC20H23F3N4O5
Molecular Weight456.42 g/mol
Exact Mass456.16
IUPAC Name2-acetamido-N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)NCC(=O)NCC1OCCc2cn(Cc3ccccc3)nc21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N4O3.C2HF3O2/c1-13(23)19-10-17(24)20-9-16-18-15(7-8-25-16)12-22(21-18)11-14-5-3-2-4-6-14;3-2(4,5)1(6)7/h2-6,12,16H,7-11H2,1H3,(H,19,23)(H,20,24);(H,6,7)
InChIKeyXXQFFVWNQPZYNJ-UHFFFAOYSA-N
XLogP1.43
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 51.43
H-Bond Donors ≤ 53
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-(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]-3-(4-methylpiperazin-1-yl)propanamide;bis(2,2,2-trifluoroacetic acid)
CID 155865938
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-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155866159
(2S,3S)-N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2-methyloxolane-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155875322
N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155867834
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]-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
N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2-[4-(trifluoromethyl)phenyl]acetamide;formic acid
CID 155868477

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is 2-acetamido-N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-acetamido-N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-acetamido-N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]acetamide;2,2,2-trifluoroacetic acid is CC(=O)NCC(=O)NCC1OCCc2cn(Cc3ccccc3)nc21.O=C(O)C(F)(F)F.
What is the InChIKey of 2-acetamido-N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is XXQFFVWNQPZYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3.C2HF3O2/c1-13(23)19-10-17(24)20-9-16-18-15(7-8-25-16)12-22(21-18)11-14-5-3-2-4-6-14;3-2(4,5)1(6)7/h2-6,12,16H,7-11H2,1H3,(H,19,23)(H,20,24);(H,6,7).
What are the key properties of 2-acetamido-N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]acetamide;2,2,2-trifluoroacetic acid?
2-acetamido-N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 456.42 g/mol, XLogP of 1.43, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155866234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).