ethyl 1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)pyrazole-4-carboxylate

C17H19N3O4 — CID 6483989

IUPACethyl 1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(CCC#N)nc1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C17H19N3O4/c1-4-24-17(21)13-11-20(9-5-8-18)19-16(13)12-6-7-14(22-2)15(10-12)23-3/h6-7,10-11H,4-5,9H2,1-3H3
InChIKeyUZXVIPVTUJZCNO-UHFFFAOYSA-N
MW329.36 g/mol
LogP2.66
Rot. Bonds7

About ethyl 1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)pyrazole-4-carboxylate

ethyl 1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)pyrazole-4-carboxylate (PubChem CID 6483989) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is ethyl 1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)pyrazole-4-carboxylate
PubChem CID6483989
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Nameethyl 1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(CCC#N)nc1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C17H19N3O4/c1-4-24-17(21)13-11-20(9-5-8-18)19-16(13)12-6-7-14(22-2)15(10-12)23-3/h6-7,10-11H,4-5,9H2,1-3H3
InChIKeyUZXVIPVTUJZCNO-UHFFFAOYSA-N
XLogP2.66
TPSA86.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)pyrazole-4-carboxylate (CID 6483989) is ethyl 1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)pyrazole-4-carboxylate is CCOC(=O)c1cn(CCC#N)nc1-c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)pyrazole-4-carboxylate?
The InChIKey is UZXVIPVTUJZCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-4-24-17(21)13-11-20(9-5-8-18)19-16(13)12-6-7-14(22-2)15(10-12)23-3/h6-7,10-11H,4-5,9H2,1-3H3.
What are the key properties of ethyl 1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)pyrazole-4-carboxylate?
ethyl 1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)pyrazole-4-carboxylate has a molecular weight of 329.36 g/mol, XLogP of 2.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 6483989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).