[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate

C22H17FN2O5 — CID 55356429

IUPAC[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccccc1F)OCC(=O)N1N=C(c2ccco2)CC1c1ccco1
InChIInChI=1S/C22H17FN2O5/c23-16-6-2-1-5-15(16)9-10-22(27)30-14-21(26)25-18(20-8-4-12-29-20)13-17(24-25)19-7-3-11-28-19/h1-12,18H,13-14H2/b10-9+
InChIKeyXBFWAZNAYZHHOP-MDZDMXLPSA-N
MW408.39 g/mol
LogP3.95
Rot. Bonds6

About [2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate

[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate (PubChem CID 55356429) has the molecular formula C22H17FN2O5 and a molecular weight of 408.39 g/mol. Its IUPAC name is [2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
PubChem CID55356429
Molecular FormulaC22H17FN2O5
Molecular Weight408.39 g/mol
Exact Mass408.11
IUPAC Name[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccccc1F)OCC(=O)N1N=C(c2ccco2)CC1c1ccco1
InChIInChI=1S/C22H17FN2O5/c23-16-6-2-1-5-15(16)9-10-22(27)30-14-21(26)25-18(20-8-4-12-29-20)13-17(24-25)19-7-3-11-28-19/h1-12,18H,13-14H2/b10-9+
InChIKeyXBFWAZNAYZHHOP-MDZDMXLPSA-N
XLogP3.95
TPSA85.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3,4-difluorobenzoate
CID 55375837
[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7860701
[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 25419667
[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-nitrobenzoate
CID 55357997
4-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3153482
4-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 78468948
[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
CID 55926978
[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate
CID 55358053
[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-methylbut-2-enoate
CID 18273285
1-[(3S)-3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(3,5-difluoroanilino)ethanone
CID 35811357
1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(N-methylanilino)ethanone
CID 47007073
1-[(3R)-3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(N-methylanilino)ethanone
CID 39744017

Frequently Asked Questions

What is the IUPAC name of [2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate (CID 55356429) is [2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate is O=C(/C=C/c1ccccc1F)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] (E)-3-(2-fluorophenyl)prop-2-enoate?
The InChIKey is XBFWAZNAYZHHOP-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H17FN2O5/c23-16-6-2-1-5-15(16)9-10-22(27)30-14-21(26)25-18(20-8-4-12-29-20)13-17(24-25)19-7-3-11-28-19/h1-12,18H,13-14H2/b10-9+.
What are the key properties of [2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate has a molecular weight of 408.39 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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] (E)-3-(2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 55356429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).