ethyl 1-[[4-[3-methyl-5-(2-pyridin-3-ylethynyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate

C24H20N4O2S — CID 58127475

IUPACethyl 1-[[4-[3-methyl-5-(2-pyridin-3-ylethynyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2nc(-c3cc(C)cc(C#Cc4cccnc4)c3)cs2)c1
InChIInChI=1S/C24H20N4O2S/c1-3-30-24(29)21-13-26-28(14-21)15-23-27-22(16-31-23)20-10-17(2)9-19(11-20)7-6-18-5-4-8-25-12-18/h4-5,8-14,16H,3,15H2,1-2H3
InChIKeyDFEOXHGFHJAKQO-UHFFFAOYSA-N
MW428.52 g/mol
LogP4.33
Rot. Bonds5

About ethyl 1-[[4-[3-methyl-5-(2-pyridin-3-ylethynyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate

ethyl 1-[[4-[3-methyl-5-(2-pyridin-3-ylethynyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate (PubChem CID 58127475) has the molecular formula C24H20N4O2S and a molecular weight of 428.52 g/mol. Its IUPAC name is ethyl 1-[[4-[3-methyl-5-(2-pyridin-3-ylethynyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-[3-methyl-5-(2-pyridin-3-ylethynyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate
PubChem CID58127475
Molecular FormulaC24H20N4O2S
Molecular Weight428.52 g/mol
Exact Mass428.13
IUPAC Nameethyl 1-[[4-[3-methyl-5-(2-pyridin-3-ylethynyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2nc(-c3cc(C)cc(C#Cc4cccnc4)c3)cs2)c1
InChIInChI=1S/C24H20N4O2S/c1-3-30-24(29)21-13-26-28(14-21)15-23-27-22(16-31-23)20-10-17(2)9-19(11-20)7-6-18-5-4-8-25-12-18/h4-5,8-14,16H,3,15H2,1-2H3
InChIKeyDFEOXHGFHJAKQO-UHFFFAOYSA-N
XLogP4.33
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-[3-methyl-5-(2-pyridin-3-ylethynyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[[4-[3-methyl-5-(2-pyridin-3-ylethynyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate (CID 58127475) is ethyl 1-[[4-[3-methyl-5-(2-pyridin-3-ylethynyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[[4-[3-methyl-5-(2-pyridin-3-ylethynyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[[4-[3-methyl-5-(2-pyridin-3-ylethynyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(Cc2nc(-c3cc(C)cc(C#Cc4cccnc4)c3)cs2)c1.
What is the InChIKey of ethyl 1-[[4-[3-methyl-5-(2-pyridin-3-ylethynyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate?
The InChIKey is DFEOXHGFHJAKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O2S/c1-3-30-24(29)21-13-26-28(14-21)15-23-27-22(16-31-23)20-10-17(2)9-19(11-20)7-6-18-5-4-8-25-12-18/h4-5,8-14,16H,3,15H2,1-2H3.
What are the key properties of ethyl 1-[[4-[3-methyl-5-(2-pyridin-3-ylethynyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate?
ethyl 1-[[4-[3-methyl-5-(2-pyridin-3-ylethynyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate has a molecular weight of 428.52 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-[3-methyl-5-(2-pyridin-3-ylethynyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 58127475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).