ethyl 1-(6-methoxy-3-pyridinyl)-5-(1,3-thiazol-4-yl)pyrazole-3-carboxylate

C30H28N8O6S2 — CID 159962135

About ethyl 1-(6-methoxy-3-pyridinyl)-5-(1,3-thiazol-4-yl)pyrazole-3-carboxylate

ethyl 1-(6-methoxy-3-pyridinyl)-5-(1,3-thiazol-4-yl)pyrazole-3-carboxylate (PubChem CID 159962135) has the molecular formula C30H28N8O6S2 and a molecular weight of 660.74 g/mol. Its IUPAC name is ethyl 1-(6-methoxy-3-pyridinyl)-5-(1,3-thiazol-4-yl)pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-(6-methoxy-3-pyridinyl)-5-(1,3-thiazol-4-yl)pyrazole-3-carboxylate
• PubChem CID: 159962135
• Molecular Formula: C30H28N8O6S2
• Molecular Weight: 660.74 g/mol
• Exact Mass: 660.16
• IUPAC Name: ethyl 1-(6-methoxy-3-pyridinyl)-5-(1,3-thiazol-4-yl)pyrazole-3-carboxylate
• SMILES: CCOC(=O)c1cc(-c2cscn2)n(-c2ccc(OC)nc2)n1.CCOC(=O)c1cc(-c2cscn2)n(-c2ccc(OC)nc2)n1
• InChI: InChI=1S/2C15H14N4O3S/c2*1-3-22-15(20)11-6-13(12-8-23-9-17-12)19(18-11)10-4-5-14(21-2)16-7-10/h2*4-9H,3H2,1-2H3
• InChIKey: ODLVQNYAHWXEKT-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 158.26 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	660.74
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(6-methoxy-3-pyridinyl)-5-(1,3-thiazol-4-yl)pyrazole-3-carboxylate?

The IUPAC name of ethyl 1-(6-methoxy-3-pyridinyl)-5-(1,3-thiazol-4-yl)pyrazole-3-carboxylate (CID 159962135) is ethyl 1-(6-methoxy-3-pyridinyl)-5-(1,3-thiazol-4-yl)pyrazole-3-carboxylate.

What is the SMILES notation for ethyl 1-(6-methoxy-3-pyridinyl)-5-(1,3-thiazol-4-yl)pyrazole-3-carboxylate?

The canonical SMILES for ethyl 1-(6-methoxy-3-pyridinyl)-5-(1,3-thiazol-4-yl)pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2cscn2)n(-c2ccc(OC)nc2)n1.CCOC(=O)c1cc(-c2cscn2)n(-c2ccc(OC)nc2)n1.

What is the InChIKey of ethyl 1-(6-methoxy-3-pyridinyl)-5-(1,3-thiazol-4-yl)pyrazole-3-carboxylate?

The InChIKey is ODLVQNYAHWXEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H14N4O3S/c2*1-3-22-15(20)11-6-13(12-8-23-9-17-12)19(18-11)10-4-5-14(21-2)16-7-10/h2*4-9H,3H2,1-2H3.

What are the key properties of ethyl 1-(6-methoxy-3-pyridinyl)-5-(1,3-thiazol-4-yl)pyrazole-3-carboxylate?

ethyl 1-(6-methoxy-3-pyridinyl)-5-(1,3-thiazol-4-yl)pyrazole-3-carboxylate has a molecular weight of 660.74 g/mol, XLogP of 5.15, 10 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-(6-methoxy-3-pyridinyl)-5-(1,3-thiazol-4-yl)pyrazole-3-carboxylate is sourced from PubChem (CID 159962135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).