ethyl 2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-2-[8-propyl-2-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]acetate

C23H21FN8O2S — CID 59646815

IUPACethyl 2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-2-[8-propyl-2-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]acetate
SMILESCCCc1c(C(C(=O)OCC)c2ccnn2-c2ncccc2F)ncn2nc(-c3nccs3)nc12
InChIInChI=1S/C23H21FN8O2S/c1-3-6-14-18(27-13-31-20(14)29-19(30-31)22-26-11-12-35-22)17(23(33)34-4-2)16-8-10-28-32(16)21-15(24)7-5-9-25-21/h5,7-13,17H,3-4,6H2,1-2H3
InChIKeyDACIRHJKKYHNRJ-UHFFFAOYSA-N
MW492.54 g/mol
LogP3.62
Rot. Bonds8

About ethyl 2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-2-[8-propyl-2-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]acetate

ethyl 2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-2-[8-propyl-2-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]acetate (PubChem CID 59646815) has the molecular formula C23H21FN8O2S and a molecular weight of 492.54 g/mol. Its IUPAC name is ethyl 2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-2-[8-propyl-2-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-2-[8-propyl-2-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]acetate
PubChem CID59646815
Molecular FormulaC23H21FN8O2S
Molecular Weight492.54 g/mol
Exact Mass492.15
IUPAC Nameethyl 2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-2-[8-propyl-2-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]acetate
SMILESCCCc1c(C(C(=O)OCC)c2ccnn2-c2ncccc2F)ncn2nc(-c3nccs3)nc12
InChIInChI=1S/C23H21FN8O2S/c1-3-6-14-18(27-13-31-20(14)29-19(30-31)22-26-11-12-35-22)17(23(33)34-4-2)16-8-10-28-32(16)21-15(24)7-5-9-25-21/h5,7-13,17H,3-4,6H2,1-2H3
InChIKeyDACIRHJKKYHNRJ-UHFFFAOYSA-N
XLogP3.62
TPSA112.98 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.54
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze ethyl 2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-2-[8-propyl-2-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-2-[8-propyl-2-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]acetate?
The IUPAC name of ethyl 2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-2-[8-propyl-2-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]acetate (CID 59646815) is ethyl 2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-2-[8-propyl-2-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-2-[8-propyl-2-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]acetate?
The canonical SMILES for ethyl 2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-2-[8-propyl-2-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]acetate is CCCc1c(C(C(=O)OCC)c2ccnn2-c2ncccc2F)ncn2nc(-c3nccs3)nc12.
What is the InChIKey of ethyl 2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-2-[8-propyl-2-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]acetate?
The InChIKey is DACIRHJKKYHNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN8O2S/c1-3-6-14-18(27-13-31-20(14)29-19(30-31)22-26-11-12-35-22)17(23(33)34-4-2)16-8-10-28-32(16)21-15(24)7-5-9-25-21/h5,7-13,17H,3-4,6H2,1-2H3.
What are the key properties of ethyl 2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-2-[8-propyl-2-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]acetate?
ethyl 2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-2-[8-propyl-2-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]acetate has a molecular weight of 492.54 g/mol, XLogP of 3.62, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-2-[8-propyl-2-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]acetate is sourced from PubChem (CID 59646815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).