5-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]-2-(pyridin-2-ylmethyl)isoindole-1,3-dione

C27H20ClN5O3 — CID 108750026

About 5-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]-2-(pyridin-2-ylmethyl)isoindole-1,3-dione

5-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]-2-(pyridin-2-ylmethyl)isoindole-1,3-dione (PubChem CID 108750026) has the molecular formula C27H20ClN5O3 and a molecular weight of 497.94 g/mol. Its IUPAC name is 5-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]-2-(pyridin-2-ylmethyl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]-2-(pyridin-2-ylmethyl)isoindole-1,3-dione
• PubChem CID: 108750026
• Molecular Formula: C27H20ClN5O3
• Molecular Weight: 497.94 g/mol
• Exact Mass: 497.13
• IUPAC Name: 5-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]-2-(pyridin-2-ylmethyl)isoindole-1,3-dione
• SMILES: O=C(c1ccc2c(c1)C(=O)N(Cc1ccccn1)C2=O)N1CCc2[nH]nc(-c3cccc(Cl)c3)c2C1
• InChI: InChI=1S/C27H20ClN5O3/c28-18-5-3-4-16(12-18)24-22-15-32(11-9-23(22)30-31-24)25(34)17-7-8-20-21(13-17)27(36)33(26(20)35)14-19-6-1-2-10-29-19/h1-8,10,12-13H,9,11,14-15H2,(H,30,31)
• InChIKey: AYHGNIGDJSUXTE-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.94
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]-2-(pyridin-2-ylmethyl)isoindole-1,3-dione?

The IUPAC name of 5-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]-2-(pyridin-2-ylmethyl)isoindole-1,3-dione (CID 108750026) is 5-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]-2-(pyridin-2-ylmethyl)isoindole-1,3-dione.

What is the SMILES notation for 5-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]-2-(pyridin-2-ylmethyl)isoindole-1,3-dione?

The canonical SMILES for 5-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]-2-(pyridin-2-ylmethyl)isoindole-1,3-dione is O=C(c1ccc2c(c1)C(=O)N(Cc1ccccn1)C2=O)N1CCc2[nH]nc(-c3cccc(Cl)c3)c2C1.

What is the InChIKey of 5-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]-2-(pyridin-2-ylmethyl)isoindole-1,3-dione?

The InChIKey is AYHGNIGDJSUXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN5O3/c28-18-5-3-4-16(12-18)24-22-15-32(11-9-23(22)30-31-24)25(34)17-7-8-20-21(13-17)27(36)33(26(20)35)14-19-6-1-2-10-29-19/h1-8,10,12-13H,9,11,14-15H2,(H,30,31).

What are the key properties of 5-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]-2-(pyridin-2-ylmethyl)isoindole-1,3-dione?

5-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]-2-(pyridin-2-ylmethyl)isoindole-1,3-dione has a molecular weight of 497.94 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]-2-(pyridin-2-ylmethyl)isoindole-1,3-dione is sourced from PubChem (CID 108750026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).