ethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-thiophen-2-ylpyrazole-5-carboxylate

C22H23FN4O3S — CID 58778027

IUPACethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-thiophen-2-ylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2cccs2)nn1CC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H23FN4O3S/c1-2-30-22(29)19-14-18(20-4-3-13-31-20)24-27(19)15-21(28)26-11-9-25(10-12-26)17-7-5-16(23)6-8-17/h3-8,13-14H,2,9-12,15H2,1H3
InChIKeyLQJCYZYDTDOWKA-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.28
Rot. Bonds6

About ethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-thiophen-2-ylpyrazole-5-carboxylate

ethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-thiophen-2-ylpyrazole-5-carboxylate (PubChem CID 58778027) has the molecular formula C22H23FN4O3S and a molecular weight of 442.52 g/mol. Its IUPAC name is ethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-thiophen-2-ylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-thiophen-2-ylpyrazole-5-carboxylate
PubChem CID58778027
Molecular FormulaC22H23FN4O3S
Molecular Weight442.52 g/mol
Exact Mass442.15
IUPAC Nameethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-thiophen-2-ylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2cccs2)nn1CC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H23FN4O3S/c1-2-30-22(29)19-14-18(20-4-3-13-31-20)24-27(19)15-21(28)26-11-9-25(10-12-26)17-7-5-16(23)6-8-17/h3-8,13-14H,2,9-12,15H2,1H3
InChIKeyLQJCYZYDTDOWKA-UHFFFAOYSA-N
XLogP3.28
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-thiophen-2-ylpyrazole-5-carboxylate?
The IUPAC name of ethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-thiophen-2-ylpyrazole-5-carboxylate (CID 58778027) is ethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-thiophen-2-ylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-thiophen-2-ylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-thiophen-2-ylpyrazole-5-carboxylate is CCOC(=O)c1cc(-c2cccs2)nn1CC(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-thiophen-2-ylpyrazole-5-carboxylate?
The InChIKey is LQJCYZYDTDOWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3S/c1-2-30-22(29)19-14-18(20-4-3-13-31-20)24-27(19)15-21(28)26-11-9-25(10-12-26)17-7-5-16(23)6-8-17/h3-8,13-14H,2,9-12,15H2,1H3.
What are the key properties of ethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-thiophen-2-ylpyrazole-5-carboxylate?
ethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-thiophen-2-ylpyrazole-5-carboxylate has a molecular weight of 442.52 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-thiophen-2-ylpyrazole-5-carboxylate is sourced from PubChem (CID 58778027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).