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

C22H17ClFN3O2S — CID 45277253

IUPACethyl 2-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2cc(-c3ccc(Cl)cc3)n(-c3ccc(F)cc3)n2)nc1C
InChIInChI=1S/C22H17ClFN3O2S/c1-3-29-22(28)20-13(2)25-21(30-20)18-12-19(14-4-6-15(23)7-5-14)27(26-18)17-10-8-16(24)9-11-17/h4-12H,3H2,1-2H3
InChIKeyIOQQFUJTGLOSDX-UHFFFAOYSA-N
MW441.92 g/mol
LogP5.94
Rot. Bonds5

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

ethyl 2-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 45277253) has the molecular formula C22H17ClFN3O2S and a molecular weight of 441.92 g/mol. Its IUPAC name is ethyl 2-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID45277253
Molecular FormulaC22H17ClFN3O2S
Molecular Weight441.92 g/mol
Exact Mass441.07
IUPAC Nameethyl 2-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2cc(-c3ccc(Cl)cc3)n(-c3ccc(F)cc3)n2)nc1C
InChIInChI=1S/C22H17ClFN3O2S/c1-3-29-22(28)20-13(2)25-21(30-20)18-12-19(14-4-6-15(23)7-5-14)27(26-18)17-10-8-16(24)9-11-17/h4-12H,3H2,1-2H3
InChIKeyIOQQFUJTGLOSDX-UHFFFAOYSA-N
XLogP5.94
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.92
LogP ≤ 55.94
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-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 45277253) is ethyl 2-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(-c2cc(-c3ccc(Cl)cc3)n(-c3ccc(F)cc3)n2)nc1C.
What is the InChIKey of ethyl 2-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is IOQQFUJTGLOSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN3O2S/c1-3-29-22(28)20-13(2)25-21(30-20)18-12-19(14-4-6-15(23)7-5-14)27(26-18)17-10-8-16(24)9-11-17/h4-12H,3H2,1-2H3.
What are the key properties of ethyl 2-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 441.92 g/mol, XLogP of 5.94, 5 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-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 45277253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).