2-[4-[2-acetyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenoxy]-1-(4-methylphenyl)ethanone

C26H23FN2O3 — CID 155812188

IUPAC2-[4-[2-acetyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenoxy]-1-(4-methylphenyl)ethanone
SMILESCC(=O)N1N=C(c2ccc(OCC(=O)c3ccc(C)cc3)cc2)CC1c1ccc(F)cc1
InChIInChI=1S/C26H23FN2O3/c1-17-3-5-21(6-4-17)26(31)16-32-23-13-9-19(10-14-23)24-15-25(29(28-24)18(2)30)20-7-11-22(27)12-8-20/h3-14,25H,15-16H2,1-2H3
InChIKeyKYMUEAXEMOYLSF-UHFFFAOYSA-N
MW430.48 g/mol
LogP5.09
Rot. Bonds6

About 2-[4-[2-acetyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenoxy]-1-(4-methylphenyl)ethanone

2-[4-[2-acetyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenoxy]-1-(4-methylphenyl)ethanone (PubChem CID 155812188) has the molecular formula C26H23FN2O3 and a molecular weight of 430.48 g/mol. Its IUPAC name is 2-[4-[2-acetyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenoxy]-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[4-[2-acetyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenoxy]-1-(4-methylphenyl)ethanone
PubChem CID155812188
Molecular FormulaC26H23FN2O3
Molecular Weight430.48 g/mol
Exact Mass430.17
IUPAC Name2-[4-[2-acetyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenoxy]-1-(4-methylphenyl)ethanone
SMILESCC(=O)N1N=C(c2ccc(OCC(=O)c3ccc(C)cc3)cc2)CC1c1ccc(F)cc1
InChIInChI=1S/C26H23FN2O3/c1-17-3-5-21(6-4-17)26(31)16-32-23-13-9-19(10-14-23)24-15-25(29(28-24)18(2)30)20-7-11-22(27)12-8-20/h3-14,25H,15-16H2,1-2H3
InChIKeyKYMUEAXEMOYLSF-UHFFFAOYSA-N
XLogP5.09
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.48
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-acetyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenoxy]-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-[4-[2-acetyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenoxy]-1-(4-methylphenyl)ethanone (CID 155812188) is 2-[4-[2-acetyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenoxy]-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-[4-[2-acetyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenoxy]-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-[4-[2-acetyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenoxy]-1-(4-methylphenyl)ethanone is CC(=O)N1N=C(c2ccc(OCC(=O)c3ccc(C)cc3)cc2)CC1c1ccc(F)cc1.
What is the InChIKey of 2-[4-[2-acetyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenoxy]-1-(4-methylphenyl)ethanone?
The InChIKey is KYMUEAXEMOYLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O3/c1-17-3-5-21(6-4-17)26(31)16-32-23-13-9-19(10-14-23)24-15-25(29(28-24)18(2)30)20-7-11-22(27)12-8-20/h3-14,25H,15-16H2,1-2H3.
What are the key properties of 2-[4-[2-acetyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenoxy]-1-(4-methylphenyl)ethanone?
2-[4-[2-acetyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenoxy]-1-(4-methylphenyl)ethanone has a molecular weight of 430.48 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-acetyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenoxy]-1-(4-methylphenyl)ethanone is sourced from PubChem (CID 155812188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).