ethyl 2-[5-[2-acetyl-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-2-methoxyphenoxy]acetate

C25H30N2O8 — CID 118296952

IUPACethyl 2-[5-[2-acetyl-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-2-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1cc(C2CC(c3cc(OC)c(OC)c(OC)c3)=NN2C(C)=O)ccc1OC
InChIInChI=1S/C25H30N2O8/c1-7-34-24(29)14-35-21-10-16(8-9-20(21)30-3)19-13-18(26-27(19)15(2)28)17-11-22(31-4)25(33-6)23(12-17)32-5/h8-12,19H,7,13-14H2,1-6H3
InChIKeyMEFZUJBBHHYBJI-UHFFFAOYSA-N
MW486.52 g/mol
LogP3.36
Rot. Bonds10

About ethyl 2-[5-[2-acetyl-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-2-methoxyphenoxy]acetate

ethyl 2-[5-[2-acetyl-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-2-methoxyphenoxy]acetate (PubChem CID 118296952) has the molecular formula C25H30N2O8 and a molecular weight of 486.52 g/mol. Its IUPAC name is ethyl 2-[5-[2-acetyl-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-2-methoxyphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[2-acetyl-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-2-methoxyphenoxy]acetate
PubChem CID118296952
Molecular FormulaC25H30N2O8
Molecular Weight486.52 g/mol
Exact Mass486.20
IUPAC Nameethyl 2-[5-[2-acetyl-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-2-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1cc(C2CC(c3cc(OC)c(OC)c(OC)c3)=NN2C(C)=O)ccc1OC
InChIInChI=1S/C25H30N2O8/c1-7-34-24(29)14-35-21-10-16(8-9-20(21)30-3)19-13-18(26-27(19)15(2)28)17-11-22(31-4)25(33-6)23(12-17)32-5/h8-12,19H,7,13-14H2,1-6H3
InChIKeyMEFZUJBBHHYBJI-UHFFFAOYSA-N
XLogP3.36
TPSA105.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[5-[2-acetyl-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-2-methoxyphenoxy]acetate with MolForge

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Related Compounds

1-[3-(4-methylphenyl)-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 75458792
1-[(3R)-3,5-bis(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 1145843
1-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7186114
1-[(3S)-5-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 8007191
1-[(3S)-5-(3,4-dimethoxyphenyl)-3-(4-ethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7165197
1-[3-[3-[3-[4-[3-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]propyl]piperazin-1-yl]propoxy]-4-methoxyphenyl]-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 154047740
2-[5-[2-acetyl-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-2-methylphenoxy]-N-(1,3-benzothiazol-2-yl)acetamide
CID 118296725
1-[3-[3-[6-[4-[6-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]hexyl]piperazin-1-yl]hexoxy]-4-methoxyphenyl]-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 154047738
1-[3-phenyl-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 71835117
4-[(3S)-3,5-bis(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1145872
1-[5-pyridin-2-yl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 90666574
1-[(3R)-3-(3,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7172784

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[2-acetyl-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-2-methoxyphenoxy]acetate?
The IUPAC name of ethyl 2-[5-[2-acetyl-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-2-methoxyphenoxy]acetate (CID 118296952) is ethyl 2-[5-[2-acetyl-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-2-methoxyphenoxy]acetate.
What is the SMILES notation for ethyl 2-[5-[2-acetyl-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-2-methoxyphenoxy]acetate?
The canonical SMILES for ethyl 2-[5-[2-acetyl-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-2-methoxyphenoxy]acetate is CCOC(=O)COc1cc(C2CC(c3cc(OC)c(OC)c(OC)c3)=NN2C(C)=O)ccc1OC.
What is the InChIKey of ethyl 2-[5-[2-acetyl-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-2-methoxyphenoxy]acetate?
The InChIKey is MEFZUJBBHHYBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O8/c1-7-34-24(29)14-35-21-10-16(8-9-20(21)30-3)19-13-18(26-27(19)15(2)28)17-11-22(31-4)25(33-6)23(12-17)32-5/h8-12,19H,7,13-14H2,1-6H3.
What are the key properties of ethyl 2-[5-[2-acetyl-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-2-methoxyphenoxy]acetate?
ethyl 2-[5-[2-acetyl-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-2-methoxyphenoxy]acetate has a molecular weight of 486.52 g/mol, XLogP of 3.36, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[2-acetyl-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-2-methoxyphenoxy]acetate is sourced from PubChem (CID 118296952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).