4-[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]anilino]butanoic acid

C24H25N5O5 — CID 163203151

About 4-[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]anilino]butanoic acid

4-[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]anilino]butanoic acid (PubChem CID 163203151) has the molecular formula C24H25N5O5 and a molecular weight of 463.49 g/mol. Its IUPAC name is 4-[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]anilino]butanoic acid.

Molecular Properties

• Compound Name: 4-[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]anilino]butanoic acid
• PubChem CID: 163203151
• Molecular Formula: C24H25N5O5
• Molecular Weight: 463.49 g/mol
• Exact Mass: 463.19
• IUPAC Name: 4-[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]anilino]butanoic acid
• SMILES: COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(NCCCC(=O)O)cc2)CC3)cc1
• InChI: InChI=1S/C24H25N5O5/c1-34-18-10-8-17(9-11-18)29-22-19(21(27-29)23(25)32)12-14-28(24(22)33)16-6-4-15(5-7-16)26-13-2-3-20(30)31/h4-11,26H,2-3,12-14H2,1H3,(H2,25,32)(H,30,31)
• InChIKey: VMGYQSQLFIZDKN-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 139.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.49
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]anilino]butanoic acid?

The IUPAC name of 4-[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]anilino]butanoic acid (CID 163203151) is 4-[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]anilino]butanoic acid.

What is the SMILES notation for 4-[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]anilino]butanoic acid?

The canonical SMILES for 4-[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]anilino]butanoic acid is COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(NCCCC(=O)O)cc2)CC3)cc1.

What is the InChIKey of 4-[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]anilino]butanoic acid?

The InChIKey is VMGYQSQLFIZDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O5/c1-34-18-10-8-17(9-11-18)29-22-19(21(27-29)23(25)32)12-14-28(24(22)33)16-6-4-15(5-7-16)26-13-2-3-20(30)31/h4-11,26H,2-3,12-14H2,1H3,(H2,25,32)(H,30,31).

What are the key properties of 4-[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]anilino]butanoic acid?

4-[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]anilino]butanoic acid has a molecular weight of 463.49 g/mol, XLogP of 2.46, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]anilino]butanoic acid is sourced from PubChem (CID 163203151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).