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

C22H19N3O2S — CID 24951183

IUPACethyl 2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-n2nc(-c3ccccc3)cc2-c2ccccc2)nc1C
InChIInChI=1S/C22H19N3O2S/c1-3-27-21(26)20-15(2)23-22(28-20)25-19(17-12-8-5-9-13-17)14-18(24-25)16-10-6-4-7-11-16/h4-14H,3H2,1-2H3
InChIKeyISAMUKWAOXTXTI-UHFFFAOYSA-N
MW389.48 g/mol
LogP5.15
Rot. Bonds5

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

ethyl 2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 24951183) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is ethyl 2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID24951183
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC Nameethyl 2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-n2nc(-c3ccccc3)cc2-c2ccccc2)nc1C
InChIInChI=1S/C22H19N3O2S/c1-3-27-21(26)20-15(2)23-22(28-20)25-19(17-12-8-5-9-13-17)14-18(24-25)16-10-6-4-7-11-16/h4-14H,3H2,1-2H3
InChIKeyISAMUKWAOXTXTI-UHFFFAOYSA-N
XLogP5.15
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.48
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazole-5-carboxylate (CID 24951183) is ethyl 2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(-n2nc(-c3ccccc3)cc2-c2ccccc2)nc1C.
What is the InChIKey of ethyl 2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is ISAMUKWAOXTXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S/c1-3-27-21(26)20-15(2)23-22(28-20)25-19(17-12-8-5-9-13-17)14-18(24-25)16-10-6-4-7-11-16/h4-14H,3H2,1-2H3.
What are the key properties of ethyl 2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 389.48 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 24951183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).