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

C17H16FN3O2S — CID 86721231

IUPACethyl 2-[2-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(-c2cnn(C)c2-c2ccc(F)cc2)n1
InChIInChI=1S/C17H16FN3O2S/c1-3-23-15(22)8-13-10-24-17(20-13)14-9-19-21(2)16(14)11-4-6-12(18)7-5-11/h4-7,9-10H,3,8H2,1-2H3
InChIKeyKBDMLLIFDLIUFT-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.46
Rot. Bonds5

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

ethyl 2-[2-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-1,3-thiazol-4-yl]acetate (PubChem CID 86721231) has the molecular formula C17H16FN3O2S and a molecular weight of 345.40 g/mol. Its IUPAC name is ethyl 2-[2-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-1,3-thiazol-4-yl]acetate
PubChem CID86721231
Molecular FormulaC17H16FN3O2S
Molecular Weight345.40 g/mol
Exact Mass345.09
IUPAC Nameethyl 2-[2-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(-c2cnn(C)c2-c2ccc(F)cc2)n1
InChIInChI=1S/C17H16FN3O2S/c1-3-23-15(22)8-13-10-24-17(20-13)14-9-19-21(2)16(14)11-4-6-12(18)7-5-11/h4-7,9-10H,3,8H2,1-2H3
InChIKeyKBDMLLIFDLIUFT-UHFFFAOYSA-N
XLogP3.46
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-1,3-thiazol-4-yl]acetate (CID 86721231) is ethyl 2-[2-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(-c2cnn(C)c2-c2ccc(F)cc2)n1.
What is the InChIKey of ethyl 2-[2-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-1,3-thiazol-4-yl]acetate?
The InChIKey is KBDMLLIFDLIUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O2S/c1-3-23-15(22)8-13-10-24-17(20-13)14-9-19-21(2)16(14)11-4-6-12(18)7-5-11/h4-7,9-10H,3,8H2,1-2H3.
What are the key properties of ethyl 2-[2-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-1,3-thiazol-4-yl]acetate has a molecular weight of 345.40 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 86721231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).