ethyl 5-(2,4-diphenyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate

C21H17N3O2S — CID 46889105

IUPACethyl 5-(2,4-diphenyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2sc(-c3ccccc3)nc2-c2ccccc2)[nH]n1
InChIInChI=1S/C21H17N3O2S/c1-2-26-21(25)17-13-16(23-24-17)19-18(14-9-5-3-6-10-14)22-20(27-19)15-11-7-4-8-12-15/h3-13H,2H2,1H3,(H,23,24)
InChIKeyXWNVNQSIQSRSOM-UHFFFAOYSA-N
MW375.45 g/mol
LogP5.04
Rot. Bonds5

About ethyl 5-(2,4-diphenyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate

ethyl 5-(2,4-diphenyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate (PubChem CID 46889105) has the molecular formula C21H17N3O2S and a molecular weight of 375.45 g/mol. Its IUPAC name is ethyl 5-(2,4-diphenyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2,4-diphenyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate
PubChem CID46889105
Molecular FormulaC21H17N3O2S
Molecular Weight375.45 g/mol
Exact Mass375.10
IUPAC Nameethyl 5-(2,4-diphenyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2sc(-c3ccccc3)nc2-c2ccccc2)[nH]n1
InChIInChI=1S/C21H17N3O2S/c1-2-26-21(25)17-13-16(23-24-17)19-18(14-9-5-3-6-10-14)22-20(27-19)15-11-7-4-8-12-15/h3-13H,2H2,1H3,(H,23,24)
InChIKeyXWNVNQSIQSRSOM-UHFFFAOYSA-N
XLogP5.04
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.45
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,4-diphenyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(2,4-diphenyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate (CID 46889105) is ethyl 5-(2,4-diphenyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(2,4-diphenyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(2,4-diphenyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2sc(-c3ccccc3)nc2-c2ccccc2)[nH]n1.
What is the InChIKey of ethyl 5-(2,4-diphenyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate?
The InChIKey is XWNVNQSIQSRSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2S/c1-2-26-21(25)17-13-16(23-24-17)19-18(14-9-5-3-6-10-14)22-20(27-19)15-11-7-4-8-12-15/h3-13H,2H2,1H3,(H,23,24).
What are the key properties of ethyl 5-(2,4-diphenyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate?
ethyl 5-(2,4-diphenyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate has a molecular weight of 375.45 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,4-diphenyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 46889105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).