[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3,4-difluorobenzoate

C20H14F2N2O5 — CID 55375837

IUPAC[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3,4-difluorobenzoate
SMILESO=C(OCC(=O)N1N=C(c2ccco2)CC1c1ccco1)c1ccc(F)c(F)c1
InChIInChI=1S/C20H14F2N2O5/c21-13-6-5-12(9-14(13)22)20(26)29-11-19(25)24-16(18-4-2-8-28-18)10-15(23-24)17-3-1-7-27-17/h1-9,16H,10-11H2
InChIKeyOWHPXUMFGUPYRY-UHFFFAOYSA-N
MW400.34 g/mol
LogP3.69
Rot. Bonds5

About [2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3,4-difluorobenzoate

[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3,4-difluorobenzoate (PubChem CID 55375837) has the molecular formula C20H14F2N2O5 and a molecular weight of 400.34 g/mol. Its IUPAC name is [2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3,4-difluorobenzoate.

Molecular Properties

Compound Name[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3,4-difluorobenzoate
PubChem CID55375837
Molecular FormulaC20H14F2N2O5
Molecular Weight400.34 g/mol
Exact Mass400.09
IUPAC Name[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3,4-difluorobenzoate
SMILESO=C(OCC(=O)N1N=C(c2ccco2)CC1c1ccco1)c1ccc(F)c(F)c1
InChIInChI=1S/C20H14F2N2O5/c21-13-6-5-12(9-14(13)22)20(26)29-11-19(25)24-16(18-4-2-8-28-18)10-15(23-24)17-3-1-7-27-17/h1-9,16H,10-11H2
InChIKeyOWHPXUMFGUPYRY-UHFFFAOYSA-N
XLogP3.69
TPSA85.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.34
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3,4-difluorobenzoate with MolForge

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Related Compounds

[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 55394305
[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-fluorobenzoate
CID 7758751
[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 55356429
[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloropyridine-4-carboxylate
CID 41169406
[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-amino-3-methylsulfanylbenzoate
CID 40798203
[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 40809738
[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-nitrobenzoate
CID 55357997
[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 55357701
[2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 16523593
[2-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-methylbenzoate
CID 7696350
[2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-methoxy-4-methylbenzoate
CID 43015645
2-(3,4-difluorophenoxy)-1-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 18082635

Frequently Asked Questions

What is the IUPAC name of [2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3,4-difluorobenzoate?
The IUPAC name of [2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3,4-difluorobenzoate (CID 55375837) is [2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3,4-difluorobenzoate.
What is the SMILES notation for [2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3,4-difluorobenzoate?
The canonical SMILES for [2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3,4-difluorobenzoate is O=C(OCC(=O)N1N=C(c2ccco2)CC1c1ccco1)c1ccc(F)c(F)c1.
What is the InChIKey of [2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3,4-difluorobenzoate?
The InChIKey is OWHPXUMFGUPYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N2O5/c21-13-6-5-12(9-14(13)22)20(26)29-11-19(25)24-16(18-4-2-8-28-18)10-15(23-24)17-3-1-7-27-17/h1-9,16H,10-11H2.
What are the key properties of [2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3,4-difluorobenzoate?
[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3,4-difluorobenzoate has a molecular weight of 400.34 g/mol, XLogP of 3.69, 5 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] 3,4-difluorobenzoate is sourced from PubChem (CID 55375837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).