ethyl 1-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-pyridin-3-ylpyrazole-5-carboxylate

C21H21N3O5 — CID 86267540

IUPACethyl 1-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-pyridin-3-ylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2cccnc2)nn1CC(=O)c1cc(OC)ccc1OC
InChIInChI=1S/C21H21N3O5/c1-4-29-21(26)18-11-17(14-6-5-9-22-12-14)23-24(18)13-19(25)16-10-15(27-2)7-8-20(16)28-3/h5-12H,4,13H2,1-3H3
InChIKeyJGLMUPCUSWHPDD-UHFFFAOYSA-N
MW395.42 g/mol
LogP3.02
Rot. Bonds8

About ethyl 1-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-pyridin-3-ylpyrazole-5-carboxylate

ethyl 1-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-pyridin-3-ylpyrazole-5-carboxylate (PubChem CID 86267540) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is ethyl 1-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-pyridin-3-ylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-pyridin-3-ylpyrazole-5-carboxylate
PubChem CID86267540
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Nameethyl 1-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-pyridin-3-ylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2cccnc2)nn1CC(=O)c1cc(OC)ccc1OC
InChIInChI=1S/C21H21N3O5/c1-4-29-21(26)18-11-17(14-6-5-9-22-12-14)23-24(18)13-19(25)16-10-15(27-2)7-8-20(16)28-3/h5-12H,4,13H2,1-3H3
InChIKeyJGLMUPCUSWHPDD-UHFFFAOYSA-N
XLogP3.02
TPSA92.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-pyridin-3-ylpyrazole-5-carboxylate?
The IUPAC name of ethyl 1-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-pyridin-3-ylpyrazole-5-carboxylate (CID 86267540) is ethyl 1-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-pyridin-3-ylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-pyridin-3-ylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-pyridin-3-ylpyrazole-5-carboxylate is CCOC(=O)c1cc(-c2cccnc2)nn1CC(=O)c1cc(OC)ccc1OC.
What is the InChIKey of ethyl 1-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-pyridin-3-ylpyrazole-5-carboxylate?
The InChIKey is JGLMUPCUSWHPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-4-29-21(26)18-11-17(14-6-5-9-22-12-14)23-24(18)13-19(25)16-10-15(27-2)7-8-20(16)28-3/h5-12H,4,13H2,1-3H3.
What are the key properties of ethyl 1-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-pyridin-3-ylpyrazole-5-carboxylate?
ethyl 1-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-pyridin-3-ylpyrazole-5-carboxylate has a molecular weight of 395.42 g/mol, XLogP of 3.02, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-pyridin-3-ylpyrazole-5-carboxylate is sourced from PubChem (CID 86267540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).