[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate

C21H16F3N3O6 — CID 55358053

IUPAC[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate
SMILESO=C(Cn1cc(C(F)(F)F)ccc1=O)OCC(=O)N1N=C(c2ccco2)CC1c1ccco1
InChIInChI=1S/C21H16F3N3O6/c22-21(23,24)13-5-6-18(28)26(10-13)11-20(30)33-12-19(29)27-15(17-4-2-8-32-17)9-14(25-27)16-3-1-7-31-16/h1-8,10,15H,9,11-12H2
InChIKeyLCSAVEXGKAAHQZ-UHFFFAOYSA-N
MW463.37 g/mol
LogP2.97
Rot. Bonds6

About [2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate

[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate (PubChem CID 55358053) has the molecular formula C21H16F3N3O6 and a molecular weight of 463.37 g/mol. Its IUPAC name is [2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate.

Molecular Properties

Compound Name[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate
PubChem CID55358053
Molecular FormulaC21H16F3N3O6
Molecular Weight463.37 g/mol
Exact Mass463.10
IUPAC Name[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate
SMILESO=C(Cn1cc(C(F)(F)F)ccc1=O)OCC(=O)N1N=C(c2ccco2)CC1c1ccco1
InChIInChI=1S/C21H16F3N3O6/c22-21(23,24)13-5-6-18(28)26(10-13)11-20(30)33-12-19(29)27-15(17-4-2-8-32-17)9-14(25-27)16-3-1-7-31-16/h1-8,10,15H,9,11-12H2
InChIKeyLCSAVEXGKAAHQZ-UHFFFAOYSA-N
XLogP2.97
TPSA107.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.37
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethanone
CID 55515923
[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3,4-difluorobenzoate
CID 55375837
[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 55356429
2-[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzamide
CID 51173888
4-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3153482
[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-nitrobenzoate
CID 55357997
[2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
CID 3926610
[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55357265
4-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 78468948
1-[(3S)-3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(3,5-difluoroanilino)ethanone
CID 35811357
methyl 2-[[2-[(3S)-3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylamino]acetate
CID 97204268
[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 55357701

Frequently Asked Questions

What is the IUPAC name of [2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate?
The IUPAC name of [2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate (CID 55358053) is [2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate.
What is the SMILES notation for [2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate?
The canonical SMILES for [2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate is O=C(Cn1cc(C(F)(F)F)ccc1=O)OCC(=O)N1N=C(c2ccco2)CC1c1ccco1.
What is the InChIKey of [2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate?
The InChIKey is LCSAVEXGKAAHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O6/c22-21(23,24)13-5-6-18(28)26(10-13)11-20(30)33-12-19(29)27-15(17-4-2-8-32-17)9-14(25-27)16-3-1-7-31-16/h1-8,10,15H,9,11-12H2.
What are the key properties of [2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate?
[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate has a molecular weight of 463.37 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate is sourced from PubChem (CID 55358053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).