ethyl 5-[2-(4-iodophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate

C16H14IN3O2S — CID 162654073

IUPACethyl 5-[2-(4-iodophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2sc(-c3ccc(I)cc3)nc2C)[nH]n1
InChIInChI=1S/C16H14IN3O2S/c1-3-22-16(21)13-8-12(19-20-13)14-9(2)18-15(23-14)10-4-6-11(17)7-5-10/h4-8H,3H2,1-2H3,(H,19,20)
InChIKeyCEURNWARDMRPQG-UHFFFAOYSA-N
MW439.28 g/mol
LogP4.29
Rot. Bonds4

About ethyl 5-[2-(4-iodophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate

ethyl 5-[2-(4-iodophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate (PubChem CID 162654073) has the molecular formula C16H14IN3O2S and a molecular weight of 439.28 g/mol. Its IUPAC name is ethyl 5-[2-(4-iodophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(4-iodophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate
PubChem CID162654073
Molecular FormulaC16H14IN3O2S
Molecular Weight439.28 g/mol
Exact Mass438.99
IUPAC Nameethyl 5-[2-(4-iodophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2sc(-c3ccc(I)cc3)nc2C)[nH]n1
InChIInChI=1S/C16H14IN3O2S/c1-3-22-16(21)13-8-12(19-20-13)14-9(2)18-15(23-14)10-4-6-11(17)7-5-10/h4-8H,3H2,1-2H3,(H,19,20)
InChIKeyCEURNWARDMRPQG-UHFFFAOYSA-N
XLogP4.29
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.28
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-(2-Phenyl-4-piperidin-1-yl-thiazol-5-yl)-2H-pyrazole-3-carboxylic Acid Ethyl Ester
CID 10156751
ethyl 5-(4-morpholin-4-yl-2-phenyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate
CID 10134622
ethyl 5-(2-phenyl-4-propyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate
CID 46889104
ethyl 5-(2,4-diphenyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate
CID 46889105
ethyl 5-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate
CID 46889131
ethyl 5-[4-(methoxymethyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate
CID 46889133
ethyl 5-[4-(hydroxymethyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate
CID 46889156
ethyl 5-(4-cyclohexyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate
CID 46889157
Ethyl 5-[4-cyclopropyl-2-(3-pyridinyl)-5-thiazolyl]-1H-pyrazole-3-carboxylate
CID 46889158
Ethyl 5-[4-phenyl-2-(3-pyridinyl)-5-thiazolyl]-1H-pyrazole-3-carboxylate
CID 46889159
ethyl 5-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate
CID 46889100
ethyl 5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate
CID 46889103

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(4-iodophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[2-(4-iodophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate (CID 162654073) is ethyl 5-[2-(4-iodophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(4-iodophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(4-iodophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2sc(-c3ccc(I)cc3)nc2C)[nH]n1.
What is the InChIKey of ethyl 5-[2-(4-iodophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate?
The InChIKey is CEURNWARDMRPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14IN3O2S/c1-3-22-16(21)13-8-12(19-20-13)14-9(2)18-15(23-14)10-4-6-11(17)7-5-10/h4-8H,3H2,1-2H3,(H,19,20).
What are the key properties of ethyl 5-[2-(4-iodophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate?
ethyl 5-[2-(4-iodophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate has a molecular weight of 439.28 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(4-iodophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 162654073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).