2-(2-bromo-4-fluorophenoxy)-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

C19H14BrFN2O3S — CID 46806149

IUPAC2-(2-bromo-4-fluorophenoxy)-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESO=C(COc1ccc(F)cc1Br)N1N=C(c2ccco2)CC1c1cccs1
InChIInChI=1S/C19H14BrFN2O3S/c20-13-9-12(21)5-6-16(13)26-11-19(24)23-15(18-4-2-8-27-18)10-14(22-23)17-3-1-7-25-17/h1-9,15H,10-11H2
InChIKeyNVYJFHNAXFSTKR-UHFFFAOYSA-N
MW449.30 g/mol
LogP5.00
Rot. Bonds5

About 2-(2-bromo-4-fluorophenoxy)-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

2-(2-bromo-4-fluorophenoxy)-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 46806149) has the molecular formula C19H14BrFN2O3S and a molecular weight of 449.30 g/mol. Its IUPAC name is 2-(2-bromo-4-fluorophenoxy)-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(2-bromo-4-fluorophenoxy)-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID46806149
Molecular FormulaC19H14BrFN2O3S
Molecular Weight449.30 g/mol
Exact Mass447.99
IUPAC Name2-(2-bromo-4-fluorophenoxy)-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESO=C(COc1ccc(F)cc1Br)N1N=C(c2ccco2)CC1c1cccs1
InChIInChI=1S/C19H14BrFN2O3S/c20-13-9-12(21)5-6-16(13)26-11-19(24)23-15(18-4-2-8-27-18)10-14(22-23)17-3-1-7-25-17/h1-9,15H,10-11H2
InChIKeyNVYJFHNAXFSTKR-UHFFFAOYSA-N
XLogP5.00
TPSA55.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.30
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 55358073
2-chloro-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 4961662
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CID 96538195
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 42897599
2-(4-chlorophenyl)sulfanyl-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 46805616
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CID 41170244
2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 55355802
1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone
CID 55362580
2-(1-ethylimidazol-2-yl)sulfanyl-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 51320056
2-(2,6-dimethylanilino)-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
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[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 16529423

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-fluorophenoxy)-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-(2-bromo-4-fluorophenoxy)-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (CID 46806149) is 2-(2-bromo-4-fluorophenoxy)-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-(2-bromo-4-fluorophenoxy)-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-(2-bromo-4-fluorophenoxy)-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is O=C(COc1ccc(F)cc1Br)N1N=C(c2ccco2)CC1c1cccs1.
What is the InChIKey of 2-(2-bromo-4-fluorophenoxy)-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is NVYJFHNAXFSTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrFN2O3S/c20-13-9-12(21)5-6-16(13)26-11-19(24)23-15(18-4-2-8-27-18)10-14(22-23)17-3-1-7-25-17/h1-9,15H,10-11H2.
What are the key properties of 2-(2-bromo-4-fluorophenoxy)-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
2-(2-bromo-4-fluorophenoxy)-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 449.30 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-fluorophenoxy)-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 46806149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).