5-amino-1-[4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]pyrazole-4-carboxylic acid

C28H24N8O3 — CID 146559556

About 5-amino-1-[4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]pyrazole-4-carboxylic acid

5-amino-1-[4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]pyrazole-4-carboxylic acid (PubChem CID 146559556) has the molecular formula C28H24N8O3 and a molecular weight of 520.55 g/mol. Its IUPAC name is 5-amino-1-[4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-amino-1-[4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]pyrazole-4-carboxylic acid
• PubChem CID: 146559556
• Molecular Formula: C28H24N8O3
• Molecular Weight: 520.55 g/mol
• Exact Mass: 520.20
• IUPAC Name: 5-amino-1-[4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]pyrazole-4-carboxylic acid
• SMILES: CC(C)n1cnnc1-c1cccc(N2Cc3ccc(-c4ccc(-n5ncc(C(=O)O)c5N)cc4)cc3C2=O)n1
• InChI: InChI=1S/C28H24N8O3/c1-16(2)35-15-30-33-26(35)23-4-3-5-24(32-23)34-14-19-7-6-18(12-21(19)27(34)37)17-8-10-20(11-9-17)36-25(29)22(13-31-36)28(38)39/h3-13,15-16H,14,29H2,1-2H3,(H,38,39)
• InChIKey: MOSQIEDMTIJQTI-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 145.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.55
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]pyrazole-4-carboxylic acid?

The IUPAC name of 5-amino-1-[4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]pyrazole-4-carboxylic acid (CID 146559556) is 5-amino-1-[4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]pyrazole-4-carboxylic acid.

What is the SMILES notation for 5-amino-1-[4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]pyrazole-4-carboxylic acid?

The canonical SMILES for 5-amino-1-[4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]pyrazole-4-carboxylic acid is CC(C)n1cnnc1-c1cccc(N2Cc3ccc(-c4ccc(-n5ncc(C(=O)O)c5N)cc4)cc3C2=O)n1.

What is the InChIKey of 5-amino-1-[4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]pyrazole-4-carboxylic acid?

The InChIKey is MOSQIEDMTIJQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N8O3/c1-16(2)35-15-30-33-26(35)23-4-3-5-24(32-23)34-14-19-7-6-18(12-21(19)27(34)37)17-8-10-20(11-9-17)36-25(29)22(13-31-36)28(38)39/h3-13,15-16H,14,29H2,1-2H3,(H,38,39).

What are the key properties of 5-amino-1-[4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]pyrazole-4-carboxylic acid?

5-amino-1-[4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]pyrazole-4-carboxylic acid has a molecular weight of 520.55 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-1-[4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 146559556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).