methyl 1-(2,4-dichlorophenyl)-3-[hydroxy(piperidin-1-yl)carbamoyl]-7-[(4-methoxyphenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate

C28H29Cl2N5O5 — CID 123714875

About methyl 1-(2,4-dichlorophenyl)-3-[hydroxy(piperidin-1-yl)carbamoyl]-7-[(4-methoxyphenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate

methyl 1-(2,4-dichlorophenyl)-3-[hydroxy(piperidin-1-yl)carbamoyl]-7-[(4-methoxyphenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate (PubChem CID 123714875) has the molecular formula C28H29Cl2N5O5 and a molecular weight of 586.48 g/mol. Its IUPAC name is methyl 1-(2,4-dichlorophenyl)-3-[hydroxy(piperidin-1-yl)carbamoyl]-7-[(4-methoxyphenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 1-(2,4-dichlorophenyl)-3-[hydroxy(piperidin-1-yl)carbamoyl]-7-[(4-methoxyphenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate
• PubChem CID: 123714875
• Molecular Formula: C28H29Cl2N5O5
• Molecular Weight: 586.48 g/mol
• Exact Mass: 585.15
• IUPAC Name: methyl 1-(2,4-dichlorophenyl)-3-[hydroxy(piperidin-1-yl)carbamoyl]-7-[(4-methoxyphenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate
• SMILES: COC(=O)N1CC(=Cc2ccc(OC)cc2)c2c(c(C(=O)N(O)N3CCCCC3)nn2-c2ccc(Cl)cc2Cl)C1
• InChI: InChI=1S/C28H29Cl2N5O5/c1-39-21-9-6-18(7-10-21)14-19-16-32(28(37)40-2)17-22-25(27(36)35(38)33-12-4-3-5-13-33)31-34(26(19)22)24-11-8-20(29)15-23(24)30/h6-11,14-15,38H,3-5,12-13,16-17H2,1-2H3
• InChIKey: TWIMVMCTBHIZLR-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 100.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.48
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 1-(2,4-dichlorophenyl)-3-[hydroxy(piperidin-1-yl)carbamoyl]-7-[(4-methoxyphenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate (CID 123714875) is methyl 1-(2,4-dichlorophenyl)-3-[hydroxy(piperidin-1-yl)carbamoyl]-7-[(4-methoxyphenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate.

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

The canonical SMILES for methyl 1-(2,4-dichlorophenyl)-3-[hydroxy(piperidin-1-yl)carbamoyl]-7-[(4-methoxyphenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate is COC(=O)N1CC(=Cc2ccc(OC)cc2)c2c(c(C(=O)N(O)N3CCCCC3)nn2-c2ccc(Cl)cc2Cl)C1.

What is the InChIKey of methyl 1-(2,4-dichlorophenyl)-3-[hydroxy(piperidin-1-yl)carbamoyl]-7-[(4-methoxyphenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate?

The InChIKey is TWIMVMCTBHIZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N5O5/c1-39-21-9-6-18(7-10-21)14-19-16-32(28(37)40-2)17-22-25(27(36)35(38)33-12-4-3-5-13-33)31-34(26(19)22)24-11-8-20(29)15-23(24)30/h6-11,14-15,38H,3-5,12-13,16-17H2,1-2H3.

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

methyl 1-(2,4-dichlorophenyl)-3-[hydroxy(piperidin-1-yl)carbamoyl]-7-[(4-methoxyphenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 586.48 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-(2,4-dichlorophenyl)-3-[hydroxy(piperidin-1-yl)carbamoyl]-7-[(4-methoxyphenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 123714875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).