3-[6-(1H-imidazol-2-yl)-3-(1H-pyrazol-5-yl)-4-pyrimidin-2-yl-2-(1H-pyrrol-2-yl)-4-(1,2-thiazol-3-yl)-5-(2H-triazol-4-yl)cyclohexa-1,5-dien-1-yl]-1,2-oxazole

C28H20N12OS — CID 141064478

About 3-[6-(1H-imidazol-2-yl)-3-(1H-pyrazol-5-yl)-4-pyrimidin-2-yl-2-(1H-pyrrol-2-yl)-4-(1,2-thiazol-3-yl)-5-(2H-triazol-4-yl)cyclohexa-1,5-dien-1-yl]-1,2-oxazole

3-[6-(1H-imidazol-2-yl)-3-(1H-pyrazol-5-yl)-4-pyrimidin-2-yl-2-(1H-pyrrol-2-yl)-4-(1,2-thiazol-3-yl)-5-(2H-triazol-4-yl)cyclohexa-1,5-dien-1-yl]-1,2-oxazole (PubChem CID 141064478) has the molecular formula C28H20N12OS and a molecular weight of 572.62 g/mol. Its IUPAC name is 3-[6-(1H-imidazol-2-yl)-3-(1H-pyrazol-5-yl)-4-pyrimidin-2-yl-2-(1H-pyrrol-2-yl)-4-(1,2-thiazol-3-yl)-5-(2H-triazol-4-yl)cyclohexa-1,5-dien-1-yl]-1,2-oxazole.

Molecular Properties

• Compound Name: 3-[6-(1H-imidazol-2-yl)-3-(1H-pyrazol-5-yl)-4-pyrimidin-2-yl-2-(1H-pyrrol-2-yl)-4-(1,2-thiazol-3-yl)-5-(2H-triazol-4-yl)cyclohexa-1,5-dien-1-yl]-1,2-oxazole
• PubChem CID: 141064478
• Molecular Formula: C28H20N12OS
• Molecular Weight: 572.62 g/mol
• Exact Mass: 572.16
• IUPAC Name: 3-[6-(1H-imidazol-2-yl)-3-(1H-pyrazol-5-yl)-4-pyrimidin-2-yl-2-(1H-pyrrol-2-yl)-4-(1,2-thiazol-3-yl)-5-(2H-triazol-4-yl)cyclohexa-1,5-dien-1-yl]-1,2-oxazole
• SMILES: c1cnc(C2(c3ccsn3)C(c3cn[nH]n3)=C(c3ncc[nH]3)C(c3ccon3)=C(c3ccc[nH]3)C2c2ccn[nH]2)nc1
• InChI: InChI=1S/C28H20N12OS/c1-3-16(29-7-1)22-21(17-5-13-41-38-17)23(26-30-11-12-31-26)25(19-15-35-40-37-19)28(20-6-14-42-39-20,27-32-8-2-9-33-27)24(22)18-4-10-34-36-18/h1-15,24,29H,(H,30,31)(H,34,36)(H,35,37,40)
• InChIKey: NZFYJMRLELAVHU-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 179.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.62
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[6-(1H-imidazol-2-yl)-3-(1H-pyrazol-5-yl)-4-pyrimidin-2-yl-2-(1H-pyrrol-2-yl)-4-(1,2-thiazol-3-yl)-5-(2H-triazol-4-yl)cyclohexa-1,5-dien-1-yl]-1,2-oxazole?

The IUPAC name of 3-[6-(1H-imidazol-2-yl)-3-(1H-pyrazol-5-yl)-4-pyrimidin-2-yl-2-(1H-pyrrol-2-yl)-4-(1,2-thiazol-3-yl)-5-(2H-triazol-4-yl)cyclohexa-1,5-dien-1-yl]-1,2-oxazole (CID 141064478) is 3-[6-(1H-imidazol-2-yl)-3-(1H-pyrazol-5-yl)-4-pyrimidin-2-yl-2-(1H-pyrrol-2-yl)-4-(1,2-thiazol-3-yl)-5-(2H-triazol-4-yl)cyclohexa-1,5-dien-1-yl]-1,2-oxazole.

What is the SMILES notation for 3-[6-(1H-imidazol-2-yl)-3-(1H-pyrazol-5-yl)-4-pyrimidin-2-yl-2-(1H-pyrrol-2-yl)-4-(1,2-thiazol-3-yl)-5-(2H-triazol-4-yl)cyclohexa-1,5-dien-1-yl]-1,2-oxazole?

The canonical SMILES for 3-[6-(1H-imidazol-2-yl)-3-(1H-pyrazol-5-yl)-4-pyrimidin-2-yl-2-(1H-pyrrol-2-yl)-4-(1,2-thiazol-3-yl)-5-(2H-triazol-4-yl)cyclohexa-1,5-dien-1-yl]-1,2-oxazole is c1cnc(C2(c3ccsn3)C(c3cn[nH]n3)=C(c3ncc[nH]3)C(c3ccon3)=C(c3ccc[nH]3)C2c2ccn[nH]2)nc1.

What is the InChIKey of 3-[6-(1H-imidazol-2-yl)-3-(1H-pyrazol-5-yl)-4-pyrimidin-2-yl-2-(1H-pyrrol-2-yl)-4-(1,2-thiazol-3-yl)-5-(2H-triazol-4-yl)cyclohexa-1,5-dien-1-yl]-1,2-oxazole?

The InChIKey is NZFYJMRLELAVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N12OS/c1-3-16(29-7-1)22-21(17-5-13-41-38-17)23(26-30-11-12-31-26)25(19-15-35-40-37-19)28(20-6-14-42-39-20,27-32-8-2-9-33-27)24(22)18-4-10-34-36-18/h1-15,24,29H,(H,30,31)(H,34,36)(H,35,37,40).

What are the key properties of 3-[6-(1H-imidazol-2-yl)-3-(1H-pyrazol-5-yl)-4-pyrimidin-2-yl-2-(1H-pyrrol-2-yl)-4-(1,2-thiazol-3-yl)-5-(2H-triazol-4-yl)cyclohexa-1,5-dien-1-yl]-1,2-oxazole?

3-[6-(1H-imidazol-2-yl)-3-(1H-pyrazol-5-yl)-4-pyrimidin-2-yl-2-(1H-pyrrol-2-yl)-4-(1,2-thiazol-3-yl)-5-(2H-triazol-4-yl)cyclohexa-1,5-dien-1-yl]-1,2-oxazole has a molecular weight of 572.62 g/mol, XLogP of 4.12, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(1H-imidazol-2-yl)-3-(1H-pyrazol-5-yl)-4-pyrimidin-2-yl-2-(1H-pyrrol-2-yl)-4-(1,2-thiazol-3-yl)-5-(2H-triazol-4-yl)cyclohexa-1,5-dien-1-yl]-1,2-oxazole is sourced from PubChem (CID 141064478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).