N-[2-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-2-oxoethyl]-N-methylhexadecanamide

C33H51ClN6O2 — CID 58819813

About N-[2-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-2-oxoethyl]-N-methylhexadecanamide

N-[2-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-2-oxoethyl]-N-methylhexadecanamide (PubChem CID 58819813) has the molecular formula C33H51ClN6O2 and a molecular weight of 599.26 g/mol. Its IUPAC name is N-[2-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-2-oxoethyl]-N-methylhexadecanamide.

Molecular Properties

• Compound Name: N-[2-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-2-oxoethyl]-N-methylhexadecanamide
• PubChem CID: 58819813
• Molecular Formula: C33H51ClN6O2
• Molecular Weight: 599.26 g/mol
• Exact Mass: 598.38
• IUPAC Name: N-[2-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-2-oxoethyl]-N-methylhexadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)N(C)CC(=O)Nc1ccc(-c2nc3c(Cl)c(C(C)(C)C)[nH]n3n2)cc1
• InChI: InChI=1S/C33H51ClN6O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(42)39(5)24-27(41)35-26-22-20-25(21-23-26)31-36-32-29(34)30(33(2,3)4)37-40(32)38-31/h20-23,37H,6-19,24H2,1-5H3,(H,35,41)
• InChIKey: RZGMKJPFKZWTFW-UHFFFAOYSA-N
• XLogP: 8.55
• TPSA: 95.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.26
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-2-oxoethyl]-N-methylhexadecanamide?

The IUPAC name of N-[2-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-2-oxoethyl]-N-methylhexadecanamide (CID 58819813) is N-[2-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-2-oxoethyl]-N-methylhexadecanamide.

What is the SMILES notation for N-[2-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-2-oxoethyl]-N-methylhexadecanamide?

The canonical SMILES for N-[2-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-2-oxoethyl]-N-methylhexadecanamide is CCCCCCCCCCCCCCCC(=O)N(C)CC(=O)Nc1ccc(-c2nc3c(Cl)c(C(C)(C)C)[nH]n3n2)cc1.

What is the InChIKey of N-[2-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-2-oxoethyl]-N-methylhexadecanamide?

The InChIKey is RZGMKJPFKZWTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51ClN6O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(42)39(5)24-27(41)35-26-22-20-25(21-23-26)31-36-32-29(34)30(33(2,3)4)37-40(32)38-31/h20-23,37H,6-19,24H2,1-5H3,(H,35,41).

What are the key properties of N-[2-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-2-oxoethyl]-N-methylhexadecanamide?

N-[2-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-2-oxoethyl]-N-methylhexadecanamide has a molecular weight of 599.26 g/mol, XLogP of 8.55, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-2-oxoethyl]-N-methylhexadecanamide is sourced from PubChem (CID 58819813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).