ethyl 1-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-5-carboxylate

C18H18N2O2S — CID 2405906

IUPACethyl 1-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2cccs2)nn1-c1ccc(C)cc1C
InChIInChI=1S/C18H18N2O2S/c1-4-22-18(21)16-11-14(17-6-5-9-23-17)19-20(16)15-8-7-12(2)10-13(15)3/h5-11H,4H2,1-3H3
InChIKeyTUQXBBQSVCEYKD-UHFFFAOYSA-N
MW326.42 g/mol
LogP4.39
Rot. Bonds4

About ethyl 1-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-5-carboxylate

ethyl 1-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-5-carboxylate (PubChem CID 2405906) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is ethyl 1-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-5-carboxylate
PubChem CID2405906
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Nameethyl 1-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2cccs2)nn1-c1ccc(C)cc1C
InChIInChI=1S/C18H18N2O2S/c1-4-22-18(21)16-11-14(17-6-5-9-23-17)19-20(16)15-8-7-12(2)10-13(15)3/h5-11H,4H2,1-3H3
InChIKeyTUQXBBQSVCEYKD-UHFFFAOYSA-N
XLogP4.39
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-5-carboxylate?
The IUPAC name of ethyl 1-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-5-carboxylate (CID 2405906) is ethyl 1-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-5-carboxylate is CCOC(=O)c1cc(-c2cccs2)nn1-c1ccc(C)cc1C.
What is the InChIKey of ethyl 1-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-5-carboxylate?
The InChIKey is TUQXBBQSVCEYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-4-22-18(21)16-11-14(17-6-5-9-23-17)19-20(16)15-8-7-12(2)10-13(15)3/h5-11H,4H2,1-3H3.
What are the key properties of ethyl 1-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-5-carboxylate?
ethyl 1-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-5-carboxylate has a molecular weight of 326.42 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-5-carboxylate is sourced from PubChem (CID 2405906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).