ethyl 2-(1,3-diphenylpyrazol-4-yl)-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate

C28H23N3O3S — CID 118727552

IUPACethyl 2-(1,3-diphenylpyrazol-4-yl)-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2cn(-c3ccccc3)nc2-c2ccccc2)nc1-c1ccc(OC)cc1
InChIInChI=1S/C28H23N3O3S/c1-3-34-28(32)26-25(20-14-16-22(33-2)17-15-20)29-27(35-26)23-18-31(21-12-8-5-9-13-21)30-24(23)19-10-6-4-7-11-19/h4-18H,3H2,1-2H3
InChIKeyIFTPUKKMGOKJEK-UHFFFAOYSA-N
MW481.58 g/mol
LogP6.52
Rot. Bonds7

About ethyl 2-(1,3-diphenylpyrazol-4-yl)-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate

ethyl 2-(1,3-diphenylpyrazol-4-yl)-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate (PubChem CID 118727552) has the molecular formula C28H23N3O3S and a molecular weight of 481.58 g/mol. Its IUPAC name is ethyl 2-(1,3-diphenylpyrazol-4-yl)-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1,3-diphenylpyrazol-4-yl)-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate
PubChem CID118727552
Molecular FormulaC28H23N3O3S
Molecular Weight481.58 g/mol
Exact Mass481.15
IUPAC Nameethyl 2-(1,3-diphenylpyrazol-4-yl)-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2cn(-c3ccccc3)nc2-c2ccccc2)nc1-c1ccc(OC)cc1
InChIInChI=1S/C28H23N3O3S/c1-3-34-28(32)26-25(20-14-16-22(33-2)17-15-20)29-27(35-26)23-18-31(21-12-8-5-9-13-21)30-24(23)19-10-6-4-7-11-19/h4-18H,3H2,1-2H3
InChIKeyIFTPUKKMGOKJEK-UHFFFAOYSA-N
XLogP6.52
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.58
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-diphenylpyrazol-4-yl)-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(1,3-diphenylpyrazol-4-yl)-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate (CID 118727552) is ethyl 2-(1,3-diphenylpyrazol-4-yl)-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(1,3-diphenylpyrazol-4-yl)-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(1,3-diphenylpyrazol-4-yl)-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(-c2cn(-c3ccccc3)nc2-c2ccccc2)nc1-c1ccc(OC)cc1.
What is the InChIKey of ethyl 2-(1,3-diphenylpyrazol-4-yl)-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate?
The InChIKey is IFTPUKKMGOKJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O3S/c1-3-34-28(32)26-25(20-14-16-22(33-2)17-15-20)29-27(35-26)23-18-31(21-12-8-5-9-13-21)30-24(23)19-10-6-4-7-11-19/h4-18H,3H2,1-2H3.
What are the key properties of ethyl 2-(1,3-diphenylpyrazol-4-yl)-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate?
ethyl 2-(1,3-diphenylpyrazol-4-yl)-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate has a molecular weight of 481.58 g/mol, XLogP of 6.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-diphenylpyrazol-4-yl)-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 118727552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).