ethyl 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-phenyl-1,3-thiazole-5-carboxylate

C27H20FN3O2S — CID 118727559

IUPACethyl 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)nc1-c1ccccc1
InChIInChI=1S/C27H20FN3O2S/c1-2-33-27(32)25-24(18-9-5-3-6-10-18)29-26(34-25)22-17-31(21-11-7-4-8-12-21)30-23(22)19-13-15-20(28)16-14-19/h3-17H,2H2,1H3
InChIKeyCQIXYFQATBVFQR-UHFFFAOYSA-N
MW469.54 g/mol
LogP6.65
Rot. Bonds6

About ethyl 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-phenyl-1,3-thiazole-5-carboxylate

ethyl 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 118727559) has the molecular formula C27H20FN3O2S and a molecular weight of 469.54 g/mol. Its IUPAC name is ethyl 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-phenyl-1,3-thiazole-5-carboxylate
PubChem CID118727559
Molecular FormulaC27H20FN3O2S
Molecular Weight469.54 g/mol
Exact Mass469.13
IUPAC Nameethyl 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)nc1-c1ccccc1
InChIInChI=1S/C27H20FN3O2S/c1-2-33-27(32)25-24(18-9-5-3-6-10-18)29-26(34-25)22-17-31(21-11-7-4-8-12-21)30-23(22)19-13-15-20(28)16-14-19/h3-17H,2H2,1H3
InChIKeyCQIXYFQATBVFQR-UHFFFAOYSA-N
XLogP6.65
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-phenyl-1,3-thiazole-5-carboxylate (CID 118727559) is ethyl 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-phenyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(-c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)nc1-c1ccccc1.
What is the InChIKey of ethyl 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is CQIXYFQATBVFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN3O2S/c1-2-33-27(32)25-24(18-9-5-3-6-10-18)29-26(34-25)22-17-31(21-11-7-4-8-12-21)30-23(22)19-13-15-20(28)16-14-19/h3-17H,2H2,1H3.
What are the key properties of ethyl 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-phenyl-1,3-thiazole-5-carboxylate?
ethyl 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 469.54 g/mol, XLogP of 6.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 118727559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).