ethyl 1-(4-fluorophenyl)-3-[2-(N-methylanilino)-4-phenyl-1,3-thiazol-5-yl]pyrazole-4-carboxylate

C28H23FN4O2S — CID 73347701

IUPACethyl 1-(4-fluorophenyl)-3-[2-(N-methylanilino)-4-phenyl-1,3-thiazol-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(F)cc2)nc1-c1sc(N(C)c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C28H23FN4O2S/c1-3-35-27(34)23-18-33(22-16-14-20(29)15-17-22)31-25(23)26-24(19-10-6-4-7-11-19)30-28(36-26)32(2)21-12-8-5-9-13-21/h4-18H,3H2,1-2H3
InChIKeyIZBZZXMCFRGSLK-UHFFFAOYSA-N
MW498.58 g/mol
LogP6.75
Rot. Bonds7

About ethyl 1-(4-fluorophenyl)-3-[2-(N-methylanilino)-4-phenyl-1,3-thiazol-5-yl]pyrazole-4-carboxylate

ethyl 1-(4-fluorophenyl)-3-[2-(N-methylanilino)-4-phenyl-1,3-thiazol-5-yl]pyrazole-4-carboxylate (PubChem CID 73347701) has the molecular formula C28H23FN4O2S and a molecular weight of 498.58 g/mol. Its IUPAC name is ethyl 1-(4-fluorophenyl)-3-[2-(N-methylanilino)-4-phenyl-1,3-thiazol-5-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-fluorophenyl)-3-[2-(N-methylanilino)-4-phenyl-1,3-thiazol-5-yl]pyrazole-4-carboxylate
PubChem CID73347701
Molecular FormulaC28H23FN4O2S
Molecular Weight498.58 g/mol
Exact Mass498.15
IUPAC Nameethyl 1-(4-fluorophenyl)-3-[2-(N-methylanilino)-4-phenyl-1,3-thiazol-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(F)cc2)nc1-c1sc(N(C)c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C28H23FN4O2S/c1-3-35-27(34)23-18-33(22-16-14-20(29)15-17-22)31-25(23)26-24(19-10-6-4-7-11-19)30-28(36-26)32(2)21-12-8-5-9-13-21/h4-18H,3H2,1-2H3
InChIKeyIZBZZXMCFRGSLK-UHFFFAOYSA-N
XLogP6.75
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-fluorophenyl)-3-[2-(N-methylanilino)-4-phenyl-1,3-thiazol-5-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(4-fluorophenyl)-3-[2-(N-methylanilino)-4-phenyl-1,3-thiazol-5-yl]pyrazole-4-carboxylate (CID 73347701) is ethyl 1-(4-fluorophenyl)-3-[2-(N-methylanilino)-4-phenyl-1,3-thiazol-5-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-fluorophenyl)-3-[2-(N-methylanilino)-4-phenyl-1,3-thiazol-5-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(4-fluorophenyl)-3-[2-(N-methylanilino)-4-phenyl-1,3-thiazol-5-yl]pyrazole-4-carboxylate is CCOC(=O)c1cn(-c2ccc(F)cc2)nc1-c1sc(N(C)c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of ethyl 1-(4-fluorophenyl)-3-[2-(N-methylanilino)-4-phenyl-1,3-thiazol-5-yl]pyrazole-4-carboxylate?
The InChIKey is IZBZZXMCFRGSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4O2S/c1-3-35-27(34)23-18-33(22-16-14-20(29)15-17-22)31-25(23)26-24(19-10-6-4-7-11-19)30-28(36-26)32(2)21-12-8-5-9-13-21/h4-18H,3H2,1-2H3.
What are the key properties of ethyl 1-(4-fluorophenyl)-3-[2-(N-methylanilino)-4-phenyl-1,3-thiazol-5-yl]pyrazole-4-carboxylate?
ethyl 1-(4-fluorophenyl)-3-[2-(N-methylanilino)-4-phenyl-1,3-thiazol-5-yl]pyrazole-4-carboxylate has a molecular weight of 498.58 g/mol, XLogP of 6.75, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-fluorophenyl)-3-[2-(N-methylanilino)-4-phenyl-1,3-thiazol-5-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 73347701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).