ethyl 1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxylate

C27H23N3O3S2 — CID 23024852

IUPACethyl 1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(OCc3csc(-c4ccccc4)n3)cc2)nc1-c1cccs1
InChIInChI=1S/C27H23N3O3S2/c1-2-32-27(31)23-16-30(29-25(23)24-9-6-14-34-24)15-19-10-12-22(13-11-19)33-17-21-18-35-26(28-21)20-7-4-3-5-8-20/h3-14,16,18H,2,15,17H2,1H3
InChIKeyZBUABEDAVJQLLP-UHFFFAOYSA-N
MW501.63 g/mol
LogP6.54
Rot. Bonds9

About ethyl 1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxylate

ethyl 1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxylate (PubChem CID 23024852) has the molecular formula C27H23N3O3S2 and a molecular weight of 501.63 g/mol. Its IUPAC name is ethyl 1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxylate
PubChem CID23024852
Molecular FormulaC27H23N3O3S2
Molecular Weight501.63 g/mol
Exact Mass501.12
IUPAC Nameethyl 1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(OCc3csc(-c4ccccc4)n3)cc2)nc1-c1cccs1
InChIInChI=1S/C27H23N3O3S2/c1-2-32-27(31)23-16-30(29-25(23)24-9-6-14-34-24)15-19-10-12-22(13-11-19)33-17-21-18-35-26(28-21)20-7-4-3-5-8-20/h3-14,16,18H,2,15,17H2,1H3
InChIKeyZBUABEDAVJQLLP-UHFFFAOYSA-N
XLogP6.54
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxylate (CID 23024852) is ethyl 1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxylate is CCOC(=O)c1cn(Cc2ccc(OCc3csc(-c4ccccc4)n3)cc2)nc1-c1cccs1.
What is the InChIKey of ethyl 1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxylate?
The InChIKey is ZBUABEDAVJQLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O3S2/c1-2-32-27(31)23-16-30(29-25(23)24-9-6-14-34-24)15-19-10-12-22(13-11-19)33-17-21-18-35-26(28-21)20-7-4-3-5-8-20/h3-14,16,18H,2,15,17H2,1H3.
What are the key properties of ethyl 1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxylate?
ethyl 1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxylate has a molecular weight of 501.63 g/mol, XLogP of 6.54, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 23024852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).