ethyl 3-(3,4-dimethoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate

C17H22N2O5 — CID 71702151

IUPACethyl 3-(3,4-dimethoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
SMILESCCOC(=O)CC(c1ccc(OC)c(OC)c1)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C17H22N2O5/c1-5-24-15(20)9-12(16-10(2)18-19-17(16)21)11-6-7-13(22-3)14(8-11)23-4/h6-8,12H,5,9H2,1-4H3,(H2,18,19,21)
InChIKeySWFWBLBMOBGPPC-UHFFFAOYSA-N
MW334.37 g/mol
LogP2.11
Rot. Bonds7

About ethyl 3-(3,4-dimethoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate

ethyl 3-(3,4-dimethoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate (PubChem CID 71702151) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is ethyl 3-(3,4-dimethoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(3,4-dimethoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
PubChem CID71702151
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Nameethyl 3-(3,4-dimethoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
SMILESCCOC(=O)CC(c1ccc(OC)c(OC)c1)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C17H22N2O5/c1-5-24-15(20)9-12(16-10(2)18-19-17(16)21)11-6-7-13(22-3)14(8-11)23-4/h6-8,12H,5,9H2,1-4H3,(H2,18,19,21)
InChIKeySWFWBLBMOBGPPC-UHFFFAOYSA-N
XLogP2.11
TPSA93.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,4-dimethoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate?
The IUPAC name of ethyl 3-(3,4-dimethoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate (CID 71702151) is ethyl 3-(3,4-dimethoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate.
What is the SMILES notation for ethyl 3-(3,4-dimethoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate?
The canonical SMILES for ethyl 3-(3,4-dimethoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate is CCOC(=O)CC(c1ccc(OC)c(OC)c1)c1c(C)[nH][nH]c1=O.
What is the InChIKey of ethyl 3-(3,4-dimethoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate?
The InChIKey is SWFWBLBMOBGPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-5-24-15(20)9-12(16-10(2)18-19-17(16)21)11-6-7-13(22-3)14(8-11)23-4/h6-8,12H,5,9H2,1-4H3,(H2,18,19,21).
What are the key properties of ethyl 3-(3,4-dimethoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate?
ethyl 3-(3,4-dimethoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate has a molecular weight of 334.37 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,4-dimethoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate is sourced from PubChem (CID 71702151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).