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

C21H24FN3O2S — CID 90184554

IUPACethyl 2-[2-[1-tert-butyl-5-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(-c2cnn(C(C)(C)C)c2Cc2ccc(F)cc2)n1
InChIInChI=1S/C21H24FN3O2S/c1-5-27-19(26)11-16-13-28-20(24-16)17-12-23-25(21(2,3)4)18(17)10-14-6-8-15(22)9-7-14/h6-9,12-13H,5,10-11H2,1-4H3
InChIKeyJKTHLCLWPRNIGJ-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.60
Rot. Bonds6

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

ethyl 2-[2-[1-tert-butyl-5-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazol-4-yl]acetate (PubChem CID 90184554) has the molecular formula C21H24FN3O2S and a molecular weight of 401.51 g/mol. Its IUPAC name is ethyl 2-[2-[1-tert-butyl-5-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[1-tert-butyl-5-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazol-4-yl]acetate
PubChem CID90184554
Molecular FormulaC21H24FN3O2S
Molecular Weight401.51 g/mol
Exact Mass401.16
IUPAC Nameethyl 2-[2-[1-tert-butyl-5-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(-c2cnn(C(C)(C)C)c2Cc2ccc(F)cc2)n1
InChIInChI=1S/C21H24FN3O2S/c1-5-27-19(26)11-16-13-28-20(24-16)17-12-23-25(21(2,3)4)18(17)10-14-6-8-15(22)9-7-14/h6-9,12-13H,5,10-11H2,1-4H3
InChIKeyJKTHLCLWPRNIGJ-UHFFFAOYSA-N
XLogP4.60
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.60
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-tert-butyl-5-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[1-tert-butyl-5-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazol-4-yl]acetate (CID 90184554) is ethyl 2-[2-[1-tert-butyl-5-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[1-tert-butyl-5-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[1-tert-butyl-5-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(-c2cnn(C(C)(C)C)c2Cc2ccc(F)cc2)n1.
What is the InChIKey of ethyl 2-[2-[1-tert-butyl-5-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazol-4-yl]acetate?
The InChIKey is JKTHLCLWPRNIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O2S/c1-5-27-19(26)11-16-13-28-20(24-16)17-12-23-25(21(2,3)4)18(17)10-14-6-8-15(22)9-7-14/h6-9,12-13H,5,10-11H2,1-4H3.
What are the key properties of ethyl 2-[2-[1-tert-butyl-5-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[1-tert-butyl-5-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazol-4-yl]acetate has a molecular weight of 401.51 g/mol, XLogP of 4.60, 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-tert-butyl-5-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 90184554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).