(7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxylic acid

C25H22Cl2FN3O4 — CID 58629493

About (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxylic acid

(7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxylic acid (PubChem CID 58629493) has the molecular formula C25H22Cl2FN3O4 and a molecular weight of 518.37 g/mol. Its IUPAC name is (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxylic acid
• PubChem CID: 58629493
• Molecular Formula: C25H22Cl2FN3O4
• Molecular Weight: 518.37 g/mol
• Exact Mass: 517.10
• IUPAC Name: (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1C/C(=C\c2ccc(F)cc2)c2c(c(C(=O)O)nn2-c2ccc(Cl)cc2Cl)C1
• InChI: InChI=1S/C25H22Cl2FN3O4/c1-25(2,3)35-24(34)30-12-15(10-14-4-7-17(28)8-5-14)22-18(13-30)21(23(32)33)29-31(22)20-9-6-16(26)11-19(20)27/h4-11H,12-13H2,1-3H3,(H,32,33)/b15-10+
• InChIKey: RZEIVAKITOISPO-XNTDXEJSSA-N
• XLogP: 6.31
• TPSA: 84.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.37
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxylic acid?

The IUPAC name of (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxylic acid (CID 58629493) is (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxylic acid.

What is the SMILES notation for (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxylic acid?

The canonical SMILES for (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxylic acid is CC(C)(C)OC(=O)N1C/C(=C\c2ccc(F)cc2)c2c(c(C(=O)O)nn2-c2ccc(Cl)cc2Cl)C1.

What is the InChIKey of (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxylic acid?

The InChIKey is RZEIVAKITOISPO-XNTDXEJSSA-N. The full InChI is InChI=1S/C25H22Cl2FN3O4/c1-25(2,3)35-24(34)30-12-15(10-14-4-7-17(28)8-5-14)22-18(13-30)21(23(32)33)29-31(22)20-9-6-16(26)11-19(20)27/h4-11H,12-13H2,1-3H3,(H,32,33)/b15-10+.

What are the key properties of (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxylic acid?

(7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxylic acid has a molecular weight of 518.37 g/mol, XLogP of 6.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 58629493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).