methyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-[[(1R)-1-phenylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate

C31H28Cl2N4O4 — CID 58629552

About methyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-[[(1R)-1-phenylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate

methyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-[[(1R)-1-phenylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate (PubChem CID 58629552) has the molecular formula C31H28Cl2N4O4 and a molecular weight of 591.50 g/mol. Its IUPAC name is methyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-[[(1R)-1-phenylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: methyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-[[(1R)-1-phenylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate
• PubChem CID: 58629552
• Molecular Formula: C31H28Cl2N4O4
• Molecular Weight: 591.50 g/mol
• Exact Mass: 590.15
• IUPAC Name: methyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-[[(1R)-1-phenylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate
• SMILES: COC(=O)N1C/C(=C\c2ccc(OC)cc2)c2c(c(C(=O)N[C@H](C)c3ccccc3)nn2-c2ccc(Cl)cc2Cl)C1
• InChI: InChI=1S/C31H28Cl2N4O4/c1-19(21-7-5-4-6-8-21)34-30(38)28-25-18-36(31(39)41-3)17-22(15-20-9-12-24(40-2)13-10-20)29(25)37(35-28)27-14-11-23(32)16-26(27)33/h4-16,19H,17-18H2,1-3H3,(H,34,38)/b22-15+/t19-/m1/s1
• InChIKey: XLUWBJVBHLBPGS-QTCOBDOFSA-N
• XLogP: 6.80
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.50
LogP ≤ 5	6.80
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-methoxyphenyl)methylidene]-3-[[(1R)-1-phenylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate?

The IUPAC name of methyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-[[(1R)-1-phenylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate (CID 58629552) is methyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-[[(1R)-1-phenylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate.

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

The canonical SMILES for methyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-[[(1R)-1-phenylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate is COC(=O)N1C/C(=C\c2ccc(OC)cc2)c2c(c(C(=O)N[C@H](C)c3ccccc3)nn2-c2ccc(Cl)cc2Cl)C1.

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

The InChIKey is XLUWBJVBHLBPGS-QTCOBDOFSA-N. The full InChI is InChI=1S/C31H28Cl2N4O4/c1-19(21-7-5-4-6-8-21)34-30(38)28-25-18-36(31(39)41-3)17-22(15-20-9-12-24(40-2)13-10-20)29(25)37(35-28)27-14-11-23(32)16-26(27)33/h4-16,19H,17-18H2,1-3H3,(H,34,38)/b22-15+/t19-/m1/s1.

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

methyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-[[(1R)-1-phenylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 591.50 g/mol, XLogP of 6.80, 6 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-methoxyphenyl)methylidene]-3-[[(1R)-1-phenylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 58629552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).