1-[4-[(1-benzylpyrazol-4-yl)-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

C34H30N8O3 — CID 5279951

About 1-[4-[(1-benzylpyrazol-4-yl)-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

1-[4-[(1-benzylpyrazol-4-yl)-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 5279951) has the molecular formula C34H30N8O3 and a molecular weight of 598.67 g/mol. Its IUPAC name is 1-[4-[(1-benzylpyrazol-4-yl)-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[4-[(1-benzylpyrazol-4-yl)-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• PubChem CID: 5279951
• Molecular Formula: C34H30N8O3
• Molecular Weight: 598.67 g/mol
• Exact Mass: 598.24
• IUPAC Name: 1-[4-[(1-benzylpyrazol-4-yl)-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• SMILES: COc1cnc(-n2ccnn2)c2[nH]cc(C(=O)C(=O)N3CCC(=C(c4ccccc4)c4cnn(Cc5ccccc5)c4)CC3)c12
• InChI: InChI=1S/C34H30N8O3/c1-45-28-20-36-33(42-17-14-37-39-42)31-30(28)27(19-35-31)32(43)34(44)40-15-12-25(13-16-40)29(24-10-6-3-7-11-24)26-18-38-41(22-26)21-23-8-4-2-5-9-23/h2-11,14,17-20,22,35H,12-13,15-16,21H2,1H3
• InChIKey: CJJVTYOCASUKSK-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 123.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.67
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1-benzylpyrazol-4-yl)-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The IUPAC name of 1-[4-[(1-benzylpyrazol-4-yl)-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 5279951) is 1-[4-[(1-benzylpyrazol-4-yl)-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

What is the SMILES notation for 1-[4-[(1-benzylpyrazol-4-yl)-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The canonical SMILES for 1-[4-[(1-benzylpyrazol-4-yl)-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is COc1cnc(-n2ccnn2)c2[nH]cc(C(=O)C(=O)N3CCC(=C(c4ccccc4)c4cnn(Cc5ccccc5)c4)CC3)c12.

What is the InChIKey of 1-[4-[(1-benzylpyrazol-4-yl)-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The InChIKey is CJJVTYOCASUKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N8O3/c1-45-28-20-36-33(42-17-14-37-39-42)31-30(28)27(19-35-31)32(43)34(44)40-15-12-25(13-16-40)29(24-10-6-3-7-11-24)26-18-38-41(22-26)21-23-8-4-2-5-9-23/h2-11,14,17-20,22,35H,12-13,15-16,21H2,1H3.

What are the key properties of 1-[4-[(1-benzylpyrazol-4-yl)-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

1-[4-[(1-benzylpyrazol-4-yl)-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 598.67 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(1-benzylpyrazol-4-yl)-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 5279951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).