5-[3-[6-[3-[3-(1-phenylpyrazol-4-yl)propanoylamino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]phenyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-4,5-dihydro-1,2-oxazole-3-carboxamide

C36H29N13O3 — CID 129301554

About 5-[3-[6-[3-[3-(1-phenylpyrazol-4-yl)propanoylamino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]phenyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-4,5-dihydro-1,2-oxazole-3-carboxamide

5-[3-[6-[3-[3-(1-phenylpyrazol-4-yl)propanoylamino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]phenyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-4,5-dihydro-1,2-oxazole-3-carboxamide (PubChem CID 129301554) has the molecular formula C36H29N13O3 and a molecular weight of 691.72 g/mol. Its IUPAC name is 5-[3-[6-[3-[3-(1-phenylpyrazol-4-yl)propanoylamino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]phenyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-4,5-dihydro-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[6-[3-[3-(1-phenylpyrazol-4-yl)propanoylamino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]phenyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-4,5-dihydro-1,2-oxazole-3-carboxamide
• PubChem CID: 129301554
• Molecular Formula: C36H29N13O3
• Molecular Weight: 691.72 g/mol
• Exact Mass: 691.25
• IUPAC Name: 5-[3-[6-[3-[3-(1-phenylpyrazol-4-yl)propanoylamino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]phenyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-4,5-dihydro-1,2-oxazole-3-carboxamide
• SMILES: O=C(CCc1cnn(-c2ccccc2)c1)Nc1n[nH]c(-c2ccc(-c3cccc(C4CC(C(=O)Nc5n[nH]c(-c6ccccn6)n5)=NO4)c3)cn2)n1
• InChI: InChI=1S/C36H29N13O3/c50-31(15-12-22-19-39-49(21-22)26-9-2-1-3-10-26)40-35-41-33(45-46-35)28-14-13-25(20-38-28)23-7-6-8-24(17-23)30-18-29(48-52-30)34(51)43-36-42-32(44-47-36)27-11-4-5-16-37-27/h1-11,13-14,16-17,19-21,30H,12,15,18H2,(H2,40,41,45,46,50)(H2,42,43,44,47,51)
• InChIKey: QRNIDGBIGLICDS-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 206.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.72
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-[3-[6-[3-[3-(1-phenylpyrazol-4-yl)propanoylamino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]phenyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-4,5-dihydro-1,2-oxazole-3-carboxamide?

The IUPAC name of 5-[3-[6-[3-[3-(1-phenylpyrazol-4-yl)propanoylamino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]phenyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-4,5-dihydro-1,2-oxazole-3-carboxamide (CID 129301554) is 5-[3-[6-[3-[3-(1-phenylpyrazol-4-yl)propanoylamino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]phenyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-4,5-dihydro-1,2-oxazole-3-carboxamide.

What is the SMILES notation for 5-[3-[6-[3-[3-(1-phenylpyrazol-4-yl)propanoylamino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]phenyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-4,5-dihydro-1,2-oxazole-3-carboxamide?

The canonical SMILES for 5-[3-[6-[3-[3-(1-phenylpyrazol-4-yl)propanoylamino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]phenyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-4,5-dihydro-1,2-oxazole-3-carboxamide is O=C(CCc1cnn(-c2ccccc2)c1)Nc1n[nH]c(-c2ccc(-c3cccc(C4CC(C(=O)Nc5n[nH]c(-c6ccccn6)n5)=NO4)c3)cn2)n1.

What is the InChIKey of 5-[3-[6-[3-[3-(1-phenylpyrazol-4-yl)propanoylamino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]phenyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-4,5-dihydro-1,2-oxazole-3-carboxamide?

The InChIKey is QRNIDGBIGLICDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29N13O3/c50-31(15-12-22-19-39-49(21-22)26-9-2-1-3-10-26)40-35-41-33(45-46-35)28-14-13-25(20-38-28)23-7-6-8-24(17-23)30-18-29(48-52-30)34(51)43-36-42-32(44-47-36)27-11-4-5-16-37-27/h1-11,13-14,16-17,19-21,30H,12,15,18H2,(H2,40,41,45,46,50)(H2,42,43,44,47,51).

What are the key properties of 5-[3-[6-[3-[3-(1-phenylpyrazol-4-yl)propanoylamino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]phenyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-4,5-dihydro-1,2-oxazole-3-carboxamide?

5-[3-[6-[3-[3-(1-phenylpyrazol-4-yl)propanoylamino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]phenyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-4,5-dihydro-1,2-oxazole-3-carboxamide has a molecular weight of 691.72 g/mol, XLogP of 4.93, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[6-[3-[3-(1-phenylpyrazol-4-yl)propanoylamino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]phenyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-4,5-dihydro-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 129301554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).