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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(piperidin-1-ylcarbamoyl)-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate
SMILESCOC(=O)N1C/C(=C\c2ccc(F)cc2)c2c(c(C(=O)NN3CCCCC3)nn2-c2ccc(Cl)cc2Cl)C1
InChIInChI=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+
InChIKeyUEPQTQRZYAXXRD-QGOAFFKASA-N
MW558.44 g/mol
LogP5.57
Rot. Bonds4

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 NameMethyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(piperidin-1-ylcarbamoyl)-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate
PubChem CID11692548
Molecular FormulaC27H26Cl2FN5O3
Molecular Weight558.44 g/mol
Exact Mass557.14
IUPAC Namemethyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(piperidin-1-ylcarbamoyl)-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate
SMILESCOC(=O)N1C/C(=C\c2ccc(F)cc2)c2c(c(C(=O)NN3CCCCC3)nn2-c2ccc(Cl)cc2Cl)C1
InChIInChI=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+
InChIKeyUEPQTQRZYAXXRD-QGOAFFKASA-N
XLogP5.57
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.44
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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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).

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