2-(2-acetyl-4-fluorophenoxy)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone

C26H23FN2O4 — CID 112774669

IUPAC2-(2-acetyl-4-fluorophenoxy)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2CC(c3ccccc3)=NN2C(=O)COc2ccc(F)cc2C(C)=O)cc1
InChIInChI=1S/C26H23FN2O4/c1-17(30)22-14-20(27)10-13-25(22)33-16-26(31)29-24(19-8-11-21(32-2)12-9-19)15-23(28-29)18-6-4-3-5-7-18/h3-14,24H,15-16H2,1-2H3
InChIKeyXWIVGHFCDZMLKA-UHFFFAOYSA-N
MW446.48 g/mol
LogP4.79
Rot. Bonds7

About 2-(2-acetyl-4-fluorophenoxy)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone

2-(2-acetyl-4-fluorophenoxy)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 112774669) has the molecular formula C26H23FN2O4 and a molecular weight of 446.48 g/mol. Its IUPAC name is 2-(2-acetyl-4-fluorophenoxy)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(2-acetyl-4-fluorophenoxy)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID112774669
Molecular FormulaC26H23FN2O4
Molecular Weight446.48 g/mol
Exact Mass446.16
IUPAC Name2-(2-acetyl-4-fluorophenoxy)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2CC(c3ccccc3)=NN2C(=O)COc2ccc(F)cc2C(C)=O)cc1
InChIInChI=1S/C26H23FN2O4/c1-17(30)22-14-20(27)10-13-25(22)33-16-26(31)29-24(19-8-11-21(32-2)12-9-19)15-23(28-29)18-6-4-3-5-7-18/h3-14,24H,15-16H2,1-2H3
InChIKeyXWIVGHFCDZMLKA-UHFFFAOYSA-N
XLogP4.79
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-fluorophenoxy)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 4520513
2-(3,4-difluorophenoxy)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 18284938
2-(1,3-benzodioxol-5-yloxy)-1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 41131402
1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 2960227
1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
CID 40940440
[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 45076096
2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 24534240
[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] propanoate
CID 7851460
[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 41132580
4-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1118091
2-(3-fluoro-4-methoxyanilino)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 56524591
[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 42963097

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-4-fluorophenoxy)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-(2-acetyl-4-fluorophenoxy)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone (CID 112774669) is 2-(2-acetyl-4-fluorophenoxy)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-(2-acetyl-4-fluorophenoxy)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-(2-acetyl-4-fluorophenoxy)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc(C2CC(c3ccccc3)=NN2C(=O)COc2ccc(F)cc2C(C)=O)cc1.
What is the InChIKey of 2-(2-acetyl-4-fluorophenoxy)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is XWIVGHFCDZMLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O4/c1-17(30)22-14-20(27)10-13-25(22)33-16-26(31)29-24(19-8-11-21(32-2)12-9-19)15-23(28-29)18-6-4-3-5-7-18/h3-14,24H,15-16H2,1-2H3.
What are the key properties of 2-(2-acetyl-4-fluorophenoxy)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
2-(2-acetyl-4-fluorophenoxy)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 446.48 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-4-fluorophenoxy)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 112774669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).