methyl (7E)-3-(3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-ylcarbamoyl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate

C29H26Cl2FN5O3 — CID 11714002

About methyl (7E)-3-(3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-ylcarbamoyl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate

methyl (7E)-3-(3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-ylcarbamoyl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate (PubChem CID 11714002) has the molecular formula C29H26Cl2FN5O3 and a molecular weight of 582.46 g/mol. Its IUPAC name is methyl (7E)-3-(3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-ylcarbamoyl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: methyl (7E)-3-(3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-ylcarbamoyl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate
• PubChem CID: 11714002
• Molecular Formula: C29H26Cl2FN5O3
• Molecular Weight: 582.46 g/mol
• Exact Mass: 581.14
• IUPAC Name: methyl (7E)-3-(3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-ylcarbamoyl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate
• SMILES: COC(=O)N1C/C(=C\c2ccc(F)cc2)c2c(c(C(=O)NN3CC4C=CCC4C3)nn2-c2ccc(Cl)cc2Cl)C1
• InChI: InChI=1S/C29H26Cl2FN5O3/c1-40-29(39)35-13-20(11-17-5-8-22(32)9-6-17)27-23(16-35)26(33-37(27)25-10-7-21(30)12-24(25)31)28(38)34-36-14-18-3-2-4-19(18)15-36/h2-3,5-12,18-19H,4,13-16H2,1H3,(H,34,38)/b20-11+
• InChIKey: JKMCVBPCRDPFIL-RGVLZGJSSA-N
• XLogP: 5.59
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.46
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (7E)-3-(3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-ylcarbamoyl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate?

The IUPAC name of methyl (7E)-3-(3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-ylcarbamoyl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate (CID 11714002) is methyl (7E)-3-(3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-ylcarbamoyl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate.

What is the SMILES notation for methyl (7E)-3-(3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-ylcarbamoyl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate?

The canonical SMILES for methyl (7E)-3-(3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-ylcarbamoyl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate is COC(=O)N1C/C(=C\c2ccc(F)cc2)c2c(c(C(=O)NN3CC4C=CCC4C3)nn2-c2ccc(Cl)cc2Cl)C1.

What is the InChIKey of methyl (7E)-3-(3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-ylcarbamoyl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate?

The InChIKey is JKMCVBPCRDPFIL-RGVLZGJSSA-N. The full InChI is InChI=1S/C29H26Cl2FN5O3/c1-40-29(39)35-13-20(11-17-5-8-22(32)9-6-17)27-23(16-35)26(33-37(27)25-10-7-21(30)12-24(25)31)28(38)34-36-14-18-3-2-4-19(18)15-36/h2-3,5-12,18-19H,4,13-16H2,1H3,(H,34,38)/b20-11+.

What are the key properties of methyl (7E)-3-(3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-ylcarbamoyl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate?

methyl (7E)-3-(3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-ylcarbamoyl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 582.46 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7E)-3-(3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-ylcarbamoyl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 11714002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).