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

C23H19ClFN3O2S — CID 46881027

IUPACethyl 2-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-4-ethyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2cc(-c3ccc(Cl)cc3)n(-c3ccc(F)cc3)n2)nc1CC
InChIInChI=1S/C23H19ClFN3O2S/c1-3-18-21(23(29)30-4-2)31-22(26-18)19-13-20(14-5-7-15(24)8-6-14)28(27-19)17-11-9-16(25)10-12-17/h5-13H,3-4H2,1-2H3
InChIKeyMFQQDTLMFFWJQG-UHFFFAOYSA-N
MW455.94 g/mol
LogP6.19
Rot. Bonds6

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

ethyl 2-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-4-ethyl-1,3-thiazole-5-carboxylate (PubChem CID 46881027) has the molecular formula C23H19ClFN3O2S and a molecular weight of 455.94 g/mol. Its IUPAC name is ethyl 2-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-4-ethyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-4-ethyl-1,3-thiazole-5-carboxylate
PubChem CID46881027
Molecular FormulaC23H19ClFN3O2S
Molecular Weight455.94 g/mol
Exact Mass455.09
IUPAC Nameethyl 2-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-4-ethyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2cc(-c3ccc(Cl)cc3)n(-c3ccc(F)cc3)n2)nc1CC
InChIInChI=1S/C23H19ClFN3O2S/c1-3-18-21(23(29)30-4-2)31-22(26-18)19-13-20(14-5-7-15(24)8-6-14)28(27-19)17-11-9-16(25)10-12-17/h5-13H,3-4H2,1-2H3
InChIKeyMFQQDTLMFFWJQG-UHFFFAOYSA-N
XLogP6.19
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.94
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-4-ethyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-4-ethyl-1,3-thiazole-5-carboxylate (CID 46881027) is ethyl 2-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-4-ethyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-4-ethyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-4-ethyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(-c2cc(-c3ccc(Cl)cc3)n(-c3ccc(F)cc3)n2)nc1CC.
What is the InChIKey of ethyl 2-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-4-ethyl-1,3-thiazole-5-carboxylate?
The InChIKey is MFQQDTLMFFWJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN3O2S/c1-3-18-21(23(29)30-4-2)31-22(26-18)19-13-20(14-5-7-15(24)8-6-14)28(27-19)17-11-9-16(25)10-12-17/h5-13H,3-4H2,1-2H3.
What are the key properties of ethyl 2-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-4-ethyl-1,3-thiazole-5-carboxylate?
ethyl 2-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-4-ethyl-1,3-thiazole-5-carboxylate has a molecular weight of 455.94 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-4-ethyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 46881027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).