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

C35H32N8O3 — CID 5279950

About 1-[4-[(1-benzylpyrazol-4-yl)-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-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-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 5279950) has the molecular formula C35H32N8O3 and a molecular weight of 612.69 g/mol. Its IUPAC name is 1-[4-[(1-benzylpyrazol-4-yl)-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-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-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• PubChem CID: 5279950
• Molecular Formula: C35H32N8O3
• Molecular Weight: 612.69 g/mol
• Exact Mass: 612.26
• IUPAC Name: 1-[4-[(1-benzylpyrazol-4-yl)-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• SMILES: COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCC(=C(c4ccccc4)c4cnn(Cc5ccccc5)c4)CC3)c12
• InChI: InChI=1S/C35H32N8O3/c1-23-38-22-43(40-23)34-32-31(29(46-2)19-37-34)28(18-36-32)33(44)35(45)41-15-13-26(14-16-41)30(25-11-7-4-8-12-25)27-17-39-42(21-27)20-24-9-5-3-6-10-24/h3-12,17-19,21-22,36H,13-16,20H2,1-2H3
• InChIKey: UUSHQABUZZLWOE-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 123.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.69
LogP ≤ 5	5.01
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-(3-methyl-1,2,4-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-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 5279950) is 1-[4-[(1-benzylpyrazol-4-yl)-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-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-(3-methyl-1,2,4-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-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is COc1cnc(-n2cnc(C)n2)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-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The InChIKey is UUSHQABUZZLWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N8O3/c1-23-38-22-43(40-23)34-32-31(29(46-2)19-37-34)28(18-36-32)33(44)35(45)41-15-13-26(14-16-41)30(25-11-7-4-8-12-25)27-17-39-42(21-27)20-24-9-5-3-6-10-24/h3-12,17-19,21-22,36H,13-16,20H2,1-2H3.

What are the key properties of 1-[4-[(1-benzylpyrazol-4-yl)-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-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-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 612.69 g/mol, XLogP of 5.01, 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-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 5279950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).