ethyl 2-[2-[1-cyclohexyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]acetate

C22H24FN3O2S — CID 86721261

IUPACethyl 2-[2-[1-cyclohexyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(-c2cnn(C3CCCCC3)c2-c2ccc(F)cc2)n1
InChIInChI=1S/C22H24FN3O2S/c1-2-28-20(27)12-17-14-29-22(25-17)19-13-24-26(18-6-4-3-5-7-18)21(19)15-8-10-16(23)11-9-15/h8-11,13-14,18H,2-7,12H2,1H3
InChIKeyMLYPTWGQBTWTMH-UHFFFAOYSA-N
MW413.52 g/mol
LogP5.42
Rot. Bonds6

About ethyl 2-[2-[1-cyclohexyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[1-cyclohexyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]acetate (PubChem CID 86721261) has the molecular formula C22H24FN3O2S and a molecular weight of 413.52 g/mol. Its IUPAC name is ethyl 2-[2-[1-cyclohexyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[1-cyclohexyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]acetate
PubChem CID86721261
Molecular FormulaC22H24FN3O2S
Molecular Weight413.52 g/mol
Exact Mass413.16
IUPAC Nameethyl 2-[2-[1-cyclohexyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(-c2cnn(C3CCCCC3)c2-c2ccc(F)cc2)n1
InChIInChI=1S/C22H24FN3O2S/c1-2-28-20(27)12-17-14-29-22(25-17)19-13-24-26(18-6-4-3-5-7-18)21(19)15-8-10-16(23)11-9-15/h8-11,13-14,18H,2-7,12H2,1H3
InChIKeyMLYPTWGQBTWTMH-UHFFFAOYSA-N
XLogP5.42
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[1-cyclohexyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[1-cyclohexyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]acetate (CID 86721261) is ethyl 2-[2-[1-cyclohexyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[1-cyclohexyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[1-cyclohexyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(-c2cnn(C3CCCCC3)c2-c2ccc(F)cc2)n1.
What is the InChIKey of ethyl 2-[2-[1-cyclohexyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]acetate?
The InChIKey is MLYPTWGQBTWTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O2S/c1-2-28-20(27)12-17-14-29-22(25-17)19-13-24-26(18-6-4-3-5-7-18)21(19)15-8-10-16(23)11-9-15/h8-11,13-14,18H,2-7,12H2,1H3.
What are the key properties of ethyl 2-[2-[1-cyclohexyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[1-cyclohexyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]acetate has a molecular weight of 413.52 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[1-cyclohexyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 86721261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).