(6Z)-6-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]-3-methyl-1-propyl-7H-pyrrolo[2,3-d]pyrimidine-2,4,5-trione

C₂₁H₁₉Cl₂N₅O₃ — CID 16554269

About (6Z)-6-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]-3-methyl-1-propyl-7H-pyrrolo[2,3-d]pyrimidine-2,4,5-trione

(6Z)-6-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]-3-methyl-1-propyl-7H-pyrrolo[2,3-d]pyrimidine-2,4,5-trione (PubChem CID 16554269) has the molecular formula C₂₁H₁₉Cl₂N₅O₃ and a molecular weight of 460.32 g/mol. Its IUPAC name is (6Z)-6-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]-3-methyl-1-propyl-7H-pyrrolo[2,3-d]pyrimidine-2,4,5-trione.

Molecular Properties

• Compound Name: (6Z)-6-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]-3-methyl-1-propyl-7H-pyrrolo[2,3-d]pyrimidine-2,4,5-trione
• PubChem CID: 16554269
• Molecular Formula: C₂₁H₁₉Cl₂N₅O₃
• Molecular Weight: 460.32 g/mol
• Exact Mass: 459.09
• IUPAC Name: (6Z)-6-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]-3-methyl-1-propyl-7H-pyrrolo[2,3-d]pyrimidine-2,4,5-trione
• SMILES: CCCn1c2c(c(=O)n(C)c1=O)C(=O)/C(=C/c1c(C)nn(-c3cccc(Cl)c3)c1Cl)N2
• InChI: InChI=1S/C21H19Cl2N5O3/c1-4-8-27-19-16(20(30)26(3)21(27)31)17(29)15(24-19)10-14-11(2)25-28(18(14)23)13-7-5-6-12(22)9-13/h5-7,9-10,24H,4,8H2,1-3H3/b15-10-
• InChIKey: AEOBAZJRHLBJCO-GDNBJRDFSA-N
• XLogP: 3.41
• TPSA: 90.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.32
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]-3-methyl-1-propyl-7H-pyrrolo[2,3-d]pyrimidine-2,4,5-trione?

The IUPAC name of (6Z)-6-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]-3-methyl-1-propyl-7H-pyrrolo[2,3-d]pyrimidine-2,4,5-trione (CID 16554269) is (6Z)-6-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]-3-methyl-1-propyl-7H-pyrrolo[2,3-d]pyrimidine-2,4,5-trione.

What is the SMILES notation for (6Z)-6-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]-3-methyl-1-propyl-7H-pyrrolo[2,3-d]pyrimidine-2,4,5-trione?

The canonical SMILES for (6Z)-6-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]-3-methyl-1-propyl-7H-pyrrolo[2,3-d]pyrimidine-2,4,5-trione is CCCn1c2c(c(=O)n(C)c1=O)C(=O)/C(=C/c1c(C)nn(-c3cccc(Cl)c3)c1Cl)N2.

What is the InChIKey of (6Z)-6-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]-3-methyl-1-propyl-7H-pyrrolo[2,3-d]pyrimidine-2,4,5-trione?

The InChIKey is AEOBAZJRHLBJCO-GDNBJRDFSA-N. The full InChI is InChI=1S/C21H19Cl2N5O3/c1-4-8-27-19-16(20(30)26(3)21(27)31)17(29)15(24-19)10-14-11(2)25-28(18(14)23)13-7-5-6-12(22)9-13/h5-7,9-10,24H,4,8H2,1-3H3/b15-10-.

What are the key properties of (6Z)-6-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]-3-methyl-1-propyl-7H-pyrrolo[2,3-d]pyrimidine-2,4,5-trione?

(6Z)-6-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]-3-methyl-1-propyl-7H-pyrrolo[2,3-d]pyrimidine-2,4,5-trione has a molecular weight of 460.32 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-6-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]-3-methyl-1-propyl-7H-pyrrolo[2,3-d]pyrimidine-2,4,5-trione is sourced from PubChem (CID 16554269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 16554269 — identifiers, structure, computed properties (public domain)

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