diethyl 1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]pyrazole-3,5-dicarboxylate

C19H22N2O7 — CID 75526827

IUPACdiethyl 1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]pyrazole-3,5-dicarboxylate
SMILESCCOC(=O)c1cc(C(=O)OCC)n(CC(=O)c2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C19H22N2O7/c1-5-27-18(23)13-10-14(19(24)28-6-2)21(20-13)11-15(22)12-7-8-16(25-3)17(9-12)26-4/h7-10H,5-6,11H2,1-4H3
InChIKeyIZCNHVSXSIBDEL-UHFFFAOYSA-N
MW390.39 g/mol
LogP2.14
Rot. Bonds9

About diethyl 1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]pyrazole-3,5-dicarboxylate

diethyl 1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]pyrazole-3,5-dicarboxylate (PubChem CID 75526827) has the molecular formula C19H22N2O7 and a molecular weight of 390.39 g/mol. Its IUPAC name is diethyl 1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]pyrazole-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]pyrazole-3,5-dicarboxylate
PubChem CID75526827
Molecular FormulaC19H22N2O7
Molecular Weight390.39 g/mol
Exact Mass390.14
IUPAC Namediethyl 1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]pyrazole-3,5-dicarboxylate
SMILESCCOC(=O)c1cc(C(=O)OCC)n(CC(=O)c2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C19H22N2O7/c1-5-27-18(23)13-10-14(19(24)28-6-2)21(20-13)11-15(22)12-7-8-16(25-3)17(9-12)26-4/h7-10H,5-6,11H2,1-4H3
InChIKeyIZCNHVSXSIBDEL-UHFFFAOYSA-N
XLogP2.14
TPSA105.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of diethyl 1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]pyrazole-3,5-dicarboxylate?
The IUPAC name of diethyl 1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]pyrazole-3,5-dicarboxylate (CID 75526827) is diethyl 1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]pyrazole-3,5-dicarboxylate.
What is the SMILES notation for diethyl 1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]pyrazole-3,5-dicarboxylate?
The canonical SMILES for diethyl 1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]pyrazole-3,5-dicarboxylate is CCOC(=O)c1cc(C(=O)OCC)n(CC(=O)c2ccc(OC)c(OC)c2)n1.
What is the InChIKey of diethyl 1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]pyrazole-3,5-dicarboxylate?
The InChIKey is IZCNHVSXSIBDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O7/c1-5-27-18(23)13-10-14(19(24)28-6-2)21(20-13)11-15(22)12-7-8-16(25-3)17(9-12)26-4/h7-10H,5-6,11H2,1-4H3.
What are the key properties of diethyl 1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]pyrazole-3,5-dicarboxylate?
diethyl 1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]pyrazole-3,5-dicarboxylate has a molecular weight of 390.39 g/mol, XLogP of 2.14, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]pyrazole-3,5-dicarboxylate is sourced from PubChem (CID 75526827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).