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

C15H13FN4O2S — CID 1498330

IUPACethyl 2-[5-amino-3-(4-fluorophenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-n2nc(-c3ccc(F)cc3)cc2N)n1
InChIInChI=1S/C15H13FN4O2S/c1-2-22-14(21)12-8-23-15(18-12)20-13(17)7-11(19-20)9-3-5-10(16)6-4-9/h3-8H,2,17H2,1H3
InChIKeyDOFFLOJNSVUPDL-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.89
Rot. Bonds4

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

ethyl 2-[5-amino-3-(4-fluorophenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate (PubChem CID 1498330) has the molecular formula C15H13FN4O2S and a molecular weight of 332.36 g/mol. Its IUPAC name is ethyl 2-[5-amino-3-(4-fluorophenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[5-amino-3-(4-fluorophenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate
PubChem CID1498330
Molecular FormulaC15H13FN4O2S
Molecular Weight332.36 g/mol
Exact Mass332.07
IUPAC Nameethyl 2-[5-amino-3-(4-fluorophenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-n2nc(-c3ccc(F)cc3)cc2N)n1
InChIInChI=1S/C15H13FN4O2S/c1-2-22-14(21)12-8-23-15(18-12)20-13(17)7-11(19-20)9-3-5-10(16)6-4-9/h3-8H,2,17H2,1H3
InChIKeyDOFFLOJNSVUPDL-UHFFFAOYSA-N
XLogP2.89
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-amino-3-(4-fluorophenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[5-amino-3-(4-fluorophenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate (CID 1498330) is ethyl 2-[5-amino-3-(4-fluorophenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[5-amino-3-(4-fluorophenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[5-amino-3-(4-fluorophenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(-n2nc(-c3ccc(F)cc3)cc2N)n1.
What is the InChIKey of ethyl 2-[5-amino-3-(4-fluorophenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is DOFFLOJNSVUPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4O2S/c1-2-22-14(21)12-8-23-15(18-12)20-13(17)7-11(19-20)9-3-5-10(16)6-4-9/h3-8H,2,17H2,1H3.
What are the key properties of ethyl 2-[5-amino-3-(4-fluorophenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[5-amino-3-(4-fluorophenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 332.36 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-amino-3-(4-fluorophenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 1498330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).