methyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(piperidin-1-ylcarbamoyl)-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate

C27H26Cl2FN5O3 — CID 11692548

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

methyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(piperidin-1-ylcarbamoyl)-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate (PubChem CID 11692548) has the molecular formula C27H26Cl2FN5O3 and a molecular weight of 558.44 g/mol. Its IUPAC name is methyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(piperidin-1-ylcarbamoyl)-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: methyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(piperidin-1-ylcarbamoyl)-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate
• PubChem CID: 11692548
• Molecular Formula: C27H26Cl2FN5O3
• Molecular Weight: 558.44 g/mol
• Exact Mass: 557.14
• IUPAC Name: methyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(piperidin-1-ylcarbamoyl)-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate
• SMILES: COC(=O)N1C/C(=C\c2ccc(F)cc2)c2c(c(C(=O)NN3CCCCC3)nn2-c2ccc(Cl)cc2Cl)C1
• InChI: InChI=1S/C27H26Cl2FN5O3/c1-38-27(37)33-15-18(13-17-5-8-20(30)9-6-17)25-21(16-33)24(26(36)32-34-11-3-2-4-12-34)31-35(25)23-10-7-19(28)14-22(23)29/h5-10,13-14H,2-4,11-12,15-16H2,1H3,(H,32,36)/b18-13+
• InChIKey: UEPQTQRZYAXXRD-QGOAFFKASA-N
• XLogP: 5.57
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.44
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(piperidin-1-ylcarbamoyl)-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate (CID 11692548) is methyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(piperidin-1-ylcarbamoyl)-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate.

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

The canonical SMILES for methyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(piperidin-1-ylcarbamoyl)-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate is COC(=O)N1C/C(=C\c2ccc(F)cc2)c2c(c(C(=O)NN3CCCCC3)nn2-c2ccc(Cl)cc2Cl)C1.

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

The InChIKey is UEPQTQRZYAXXRD-QGOAFFKASA-N. The full InChI is InChI=1S/C27H26Cl2FN5O3/c1-38-27(37)33-15-18(13-17-5-8-20(30)9-6-17)25-21(16-33)24(26(36)32-34-11-3-2-4-12-34)31-35(25)23-10-7-19(28)14-22(23)29/h5-10,13-14H,2-4,11-12,15-16H2,1H3,(H,32,36)/b18-13+.

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

methyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(piperidin-1-ylcarbamoyl)-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 558.44 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(piperidin-1-ylcarbamoyl)-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 11692548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).