ethyl 1-(4-fluorophenyl)-5-[4-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate

C28H27FN4O3S — CID 46085919

IUPACethyl 1-(4-fluorophenyl)-5-[4-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)Cc4cccs4)CC3)cc2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C28H27FN4O3S/c1-2-36-28(35)25-19-26(33(30-25)23-11-7-21(29)8-12-23)20-5-9-22(10-6-20)31-13-15-32(16-14-31)27(34)18-24-4-3-17-37-24/h3-12,17,19H,2,13-16,18H2,1H3
InChIKeyMUHODDNKPQOYIH-UHFFFAOYSA-N
MW518.61 g/mol
LogP4.81
Rot. Bonds7

About ethyl 1-(4-fluorophenyl)-5-[4-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate

ethyl 1-(4-fluorophenyl)-5-[4-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate (PubChem CID 46085919) has the molecular formula C28H27FN4O3S and a molecular weight of 518.61 g/mol. Its IUPAC name is ethyl 1-(4-fluorophenyl)-5-[4-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-fluorophenyl)-5-[4-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate
PubChem CID46085919
Molecular FormulaC28H27FN4O3S
Molecular Weight518.61 g/mol
Exact Mass518.18
IUPAC Nameethyl 1-(4-fluorophenyl)-5-[4-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)Cc4cccs4)CC3)cc2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C28H27FN4O3S/c1-2-36-28(35)25-19-26(33(30-25)23-11-7-21(29)8-12-23)20-5-9-22(10-6-20)31-13-15-32(16-14-31)27(34)18-24-4-3-17-37-24/h3-12,17,19H,2,13-16,18H2,1H3
InChIKeyMUHODDNKPQOYIH-UHFFFAOYSA-N
XLogP4.81
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-fluorophenyl)-5-[4-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(4-fluorophenyl)-5-[4-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate (CID 46085919) is ethyl 1-(4-fluorophenyl)-5-[4-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-fluorophenyl)-5-[4-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-fluorophenyl)-5-[4-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)Cc4cccs4)CC3)cc2)n(-c2ccc(F)cc2)n1.
What is the InChIKey of ethyl 1-(4-fluorophenyl)-5-[4-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate?
The InChIKey is MUHODDNKPQOYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O3S/c1-2-36-28(35)25-19-26(33(30-25)23-11-7-21(29)8-12-23)20-5-9-22(10-6-20)31-13-15-32(16-14-31)27(34)18-24-4-3-17-37-24/h3-12,17,19H,2,13-16,18H2,1H3.
What are the key properties of ethyl 1-(4-fluorophenyl)-5-[4-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate?
ethyl 1-(4-fluorophenyl)-5-[4-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate has a molecular weight of 518.61 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-fluorophenyl)-5-[4-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 46085919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).