5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrazole-4-carboxamide

C22H23ClN6O2 — CID 55862870

About 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrazole-4-carboxamide

5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrazole-4-carboxamide (PubChem CID 55862870) has the molecular formula C22H23ClN6O2 and a molecular weight of 438.92 g/mol. Its IUPAC name is 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrazole-4-carboxamide
• PubChem CID: 55862870
• Molecular Formula: C22H23ClN6O2
• Molecular Weight: 438.92 g/mol
• Exact Mass: 438.16
• IUPAC Name: 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrazole-4-carboxamide
• SMILES: Cc1ccc(Cn2nc(C)c(C(=O)NCCCn3nc4ccccn4c3=O)c2Cl)cc1
• InChI: InChI=1S/C22H23ClN6O2/c1-15-7-9-17(10-8-15)14-29-20(23)19(16(2)25-29)21(30)24-11-5-13-28-22(31)27-12-4-3-6-18(27)26-28/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,24,30)
• InChIKey: IRGSTKKKYPZWQY-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 86.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.92
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
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 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrazole-4-carboxamide?

The IUPAC name of 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrazole-4-carboxamide (CID 55862870) is 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrazole-4-carboxamide.

What is the SMILES notation for 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrazole-4-carboxamide?

The canonical SMILES for 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrazole-4-carboxamide is Cc1ccc(Cn2nc(C)c(C(=O)NCCCn3nc4ccccn4c3=O)c2Cl)cc1.

What is the InChIKey of 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrazole-4-carboxamide?

The InChIKey is IRGSTKKKYPZWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O2/c1-15-7-9-17(10-8-15)14-29-20(23)19(16(2)25-29)21(30)24-11-5-13-28-22(31)27-12-4-3-6-18(27)26-28/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,24,30).

What are the key properties of 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrazole-4-carboxamide?

5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrazole-4-carboxamide has a molecular weight of 438.92 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrazole-4-carboxamide is sourced from PubChem (CID 55862870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).