ethyl 2-[2-[(3R)-2-acetyl-3-(4-ethylphenyl)-3,4-dihydropyrazol-5-yl]phenoxy]acetate

C23H26N2O4 — CID 7470947

IUPACethyl 2-[2-[(3R)-2-acetyl-3-(4-ethylphenyl)-3,4-dihydropyrazol-5-yl]phenoxy]acetate
SMILESCCOC(=O)COc1ccccc1C1=NN(C(C)=O)[C@@H](c2ccc(CC)cc2)C1
InChIInChI=1S/C23H26N2O4/c1-4-17-10-12-18(13-11-17)21-14-20(24-25(21)16(3)26)19-8-6-7-9-22(19)29-15-23(27)28-5-2/h6-13,21H,4-5,14-15H2,1-3H3/t21-/m1/s1
InChIKeyRXIIPPTZVVTILL-OAQYLSRUSA-N
MW394.47 g/mol
LogP3.89
Rot. Bonds7

About ethyl 2-[2-[(3R)-2-acetyl-3-(4-ethylphenyl)-3,4-dihydropyrazol-5-yl]phenoxy]acetate

ethyl 2-[2-[(3R)-2-acetyl-3-(4-ethylphenyl)-3,4-dihydropyrazol-5-yl]phenoxy]acetate (PubChem CID 7470947) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is ethyl 2-[2-[(3R)-2-acetyl-3-(4-ethylphenyl)-3,4-dihydropyrazol-5-yl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(3R)-2-acetyl-3-(4-ethylphenyl)-3,4-dihydropyrazol-5-yl]phenoxy]acetate
PubChem CID7470947
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Nameethyl 2-[2-[(3R)-2-acetyl-3-(4-ethylphenyl)-3,4-dihydropyrazol-5-yl]phenoxy]acetate
SMILESCCOC(=O)COc1ccccc1C1=NN(C(C)=O)[C@@H](c2ccc(CC)cc2)C1
InChIInChI=1S/C23H26N2O4/c1-4-17-10-12-18(13-11-17)21-14-20(24-25(21)16(3)26)19-8-6-7-9-22(19)29-15-23(27)28-5-2/h6-13,21H,4-5,14-15H2,1-3H3/t21-/m1/s1
InChIKeyRXIIPPTZVVTILL-OAQYLSRUSA-N
XLogP3.89
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[2-[(3R)-2-acetyl-3-(4-ethylphenyl)-3,4-dihydropyrazol-5-yl]phenoxy]acetate with MolForge

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Related Compounds

[2-[(3S)-2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate
CID 7530281
ethyl 2-[5-[2-acetyl-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-2-methoxyphenoxy]acetate
CID 118296952
1-[(3S)-5-(3,4-dimethoxyphenyl)-3-(4-ethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7165197
[2-[2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] benzoate
CID 3429942
1-[3-(4-ethylphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 91653454
1-(5-naphthalen-1-yl-3-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 53317051
5-[(3R)-3-(4-ethylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 7158129
ethyl 2-[2-(4-oxo-3,5-dihydro-1-benzazepin-2-yl)phenoxy]acetate
CID 158468620
1-[(3S)-5-(2-hydroxyphenyl)-3-pyridin-4-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 137122914
ethyl 2-[2-[(3R)-2-(furan-2-carbonyl)-5-phenyl-3,4-dihydropyrazol-3-yl]phenoxy]acetate
CID 7172802
ethyl 2-[2-[2-(furan-2-carbonyl)-5-phenyl-3,4-dihydropyrazol-3-yl]phenoxy]acetate
CID 2973260
5-[(3S)-3-(4-ethylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate
CID 7158126

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(3R)-2-acetyl-3-(4-ethylphenyl)-3,4-dihydropyrazol-5-yl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-[(3R)-2-acetyl-3-(4-ethylphenyl)-3,4-dihydropyrazol-5-yl]phenoxy]acetate (CID 7470947) is ethyl 2-[2-[(3R)-2-acetyl-3-(4-ethylphenyl)-3,4-dihydropyrazol-5-yl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-[(3R)-2-acetyl-3-(4-ethylphenyl)-3,4-dihydropyrazol-5-yl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-[(3R)-2-acetyl-3-(4-ethylphenyl)-3,4-dihydropyrazol-5-yl]phenoxy]acetate is CCOC(=O)COc1ccccc1C1=NN(C(C)=O)[C@@H](c2ccc(CC)cc2)C1.
What is the InChIKey of ethyl 2-[2-[(3R)-2-acetyl-3-(4-ethylphenyl)-3,4-dihydropyrazol-5-yl]phenoxy]acetate?
The InChIKey is RXIIPPTZVVTILL-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-4-17-10-12-18(13-11-17)21-14-20(24-25(21)16(3)26)19-8-6-7-9-22(19)29-15-23(27)28-5-2/h6-13,21H,4-5,14-15H2,1-3H3/t21-/m1/s1.
What are the key properties of ethyl 2-[2-[(3R)-2-acetyl-3-(4-ethylphenyl)-3,4-dihydropyrazol-5-yl]phenoxy]acetate?
ethyl 2-[2-[(3R)-2-acetyl-3-(4-ethylphenyl)-3,4-dihydropyrazol-5-yl]phenoxy]acetate has a molecular weight of 394.47 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(3R)-2-acetyl-3-(4-ethylphenyl)-3,4-dihydropyrazol-5-yl]phenoxy]acetate is sourced from PubChem (CID 7470947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).