N-[4-[7-chloro-6-(2,6-dimethylphenyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-3-dihexoxyphosphanyl-2-methylpropanamide

C34H47ClN5O3P — CID 71216092

About N-[4-[7-chloro-6-(2,6-dimethylphenyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-3-dihexoxyphosphanyl-2-methylpropanamide

N-[4-[7-chloro-6-(2,6-dimethylphenyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-3-dihexoxyphosphanyl-2-methylpropanamide (PubChem CID 71216092) has the molecular formula C34H47ClN5O3P and a molecular weight of 640.21 g/mol. Its IUPAC name is N-[4-[7-chloro-6-(2,6-dimethylphenyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-3-dihexoxyphosphanyl-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[4-[7-chloro-6-(2,6-dimethylphenyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-3-dihexoxyphosphanyl-2-methylpropanamide
• PubChem CID: 71216092
• Molecular Formula: C34H47ClN5O3P
• Molecular Weight: 640.21 g/mol
• Exact Mass: 639.31
• IUPAC Name: N-[4-[7-chloro-6-(2,6-dimethylphenyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-3-dihexoxyphosphanyl-2-methylpropanamide
• SMILES: CCCCCCOP(CC(C)C(=O)Nc1ccc(-c2nc3c(Cl)c(-c4c(C)cccc4C)[nH]n3n2)cc1)OCCCCCC
• InChI: InChI=1S/C34H47ClN5O3P/c1-6-8-10-12-21-42-44(43-22-13-11-9-7-2)23-26(5)34(41)36-28-19-17-27(18-20-28)32-37-33-30(35)31(38-40(33)39-32)29-24(3)15-14-16-25(29)4/h14-20,26,38H,6-13,21-23H2,1-5H3,(H,36,41)
• InChIKey: POWHUQXWROXTMZ-UHFFFAOYSA-N
• XLogP: 9.74
• TPSA: 93.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.21
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[7-chloro-6-(2,6-dimethylphenyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-3-dihexoxyphosphanyl-2-methylpropanamide?

The IUPAC name of N-[4-[7-chloro-6-(2,6-dimethylphenyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-3-dihexoxyphosphanyl-2-methylpropanamide (CID 71216092) is N-[4-[7-chloro-6-(2,6-dimethylphenyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-3-dihexoxyphosphanyl-2-methylpropanamide.

What is the SMILES notation for N-[4-[7-chloro-6-(2,6-dimethylphenyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-3-dihexoxyphosphanyl-2-methylpropanamide?

The canonical SMILES for N-[4-[7-chloro-6-(2,6-dimethylphenyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-3-dihexoxyphosphanyl-2-methylpropanamide is CCCCCCOP(CC(C)C(=O)Nc1ccc(-c2nc3c(Cl)c(-c4c(C)cccc4C)[nH]n3n2)cc1)OCCCCCC.

What is the InChIKey of N-[4-[7-chloro-6-(2,6-dimethylphenyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-3-dihexoxyphosphanyl-2-methylpropanamide?

The InChIKey is POWHUQXWROXTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47ClN5O3P/c1-6-8-10-12-21-42-44(43-22-13-11-9-7-2)23-26(5)34(41)36-28-19-17-27(18-20-28)32-37-33-30(35)31(38-40(33)39-32)29-24(3)15-14-16-25(29)4/h14-20,26,38H,6-13,21-23H2,1-5H3,(H,36,41).

What are the key properties of N-[4-[7-chloro-6-(2,6-dimethylphenyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-3-dihexoxyphosphanyl-2-methylpropanamide?

N-[4-[7-chloro-6-(2,6-dimethylphenyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-3-dihexoxyphosphanyl-2-methylpropanamide has a molecular weight of 640.21 g/mol, XLogP of 9.74, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[7-chloro-6-(2,6-dimethylphenyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-3-dihexoxyphosphanyl-2-methylpropanamide is sourced from PubChem (CID 71216092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).