2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylic acid;methyl 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylate

C39H32N10O6 — CID 158092375

About 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylic acid;methyl 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylate

2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylic acid;methyl 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylate (PubChem CID 158092375) has the molecular formula C39H32N10O6 and a molecular weight of 736.75 g/mol. Its IUPAC name is 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylic acid;methyl 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylate.

Molecular Properties

• Compound Name: 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylic acid;methyl 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylate
• PubChem CID: 158092375
• Molecular Formula: C39H32N10O6
• Molecular Weight: 736.75 g/mol
• Exact Mass: 736.25
• IUPAC Name: 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylic acid;methyl 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)C(=O)N(c1cccc(-c3nncn3C3CC3)n1)C2.O=C(O)c1ccc2c(c1)C(=O)N(c1cccc(-c3nncn3C3CC3)n1)C2
• InChI: InChI=1S/C20H17N5O3.C19H15N5O3/c1-28-20(27)12-5-6-13-10-24(19(26)15(13)9-12)17-4-2-3-16(22-17)18-23-21-11-25(18)14-7-8-14;25-18-14-8-11(19(26)27)4-5-12(14)9-23(18)16-3-1-2-15(21-16)17-22-20-10-24(17)13-6-7-13/h2-6,9,11,14H,7-8,10H2,1H3;1-5,8,10,13H,6-7,9H2,(H,26,27)
• InChIKey: FOGNBKIXKRGLCO-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 191.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	736.75
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylic acid;methyl 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylate?

The IUPAC name of 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylic acid;methyl 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylate (CID 158092375) is 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylic acid;methyl 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylate.

What is the SMILES notation for 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylic acid;methyl 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylate?

The canonical SMILES for 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylic acid;methyl 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylate is COC(=O)c1ccc2c(c1)C(=O)N(c1cccc(-c3nncn3C3CC3)n1)C2.O=C(O)c1ccc2c(c1)C(=O)N(c1cccc(-c3nncn3C3CC3)n1)C2.

What is the InChIKey of 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylic acid;methyl 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylate?

The InChIKey is FOGNBKIXKRGLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3.C19H15N5O3/c1-28-20(27)12-5-6-13-10-24(19(26)15(13)9-12)17-4-2-3-16(22-17)18-23-21-11-25(18)14-7-8-14;25-18-14-8-11(19(26)27)4-5-12(14)9-23(18)16-3-1-2-15(21-16)17-22-20-10-24(17)13-6-7-13/h2-6,9,11,14H,7-8,10H2,1H3;1-5,8,10,13H,6-7,9H2,(H,26,27).

What are the key properties of 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylic acid;methyl 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylate?

2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylic acid;methyl 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylate has a molecular weight of 736.75 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylic acid;methyl 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylate is sourced from PubChem (CID 158092375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).