dodecyl 3-[[2-acetyloxy-5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]carbamoylamino]-2-methylpropanoate

C33H49ClN6O5 — CID 58819552

About dodecyl 3-[[2-acetyloxy-5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]carbamoylamino]-2-methylpropanoate

dodecyl 3-[[2-acetyloxy-5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]carbamoylamino]-2-methylpropanoate (PubChem CID 58819552) has the molecular formula C33H49ClN6O5 and a molecular weight of 645.25 g/mol. Its IUPAC name is dodecyl 3-[[2-acetyloxy-5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]carbamoylamino]-2-methylpropanoate.

Molecular Properties

• Compound Name: dodecyl 3-[[2-acetyloxy-5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]carbamoylamino]-2-methylpropanoate
• PubChem CID: 58819552
• Molecular Formula: C33H49ClN6O5
• Molecular Weight: 645.25 g/mol
• Exact Mass: 644.35
• IUPAC Name: dodecyl 3-[[2-acetyloxy-5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]carbamoylamino]-2-methylpropanoate
• SMILES: CCCCCCCCCCCCOC(=O)C(C)CNC(=O)Nc1cc(-c2nc3c(Cl)c(C(C)(C)C)[nH]n3n2)ccc1OC(C)=O
• InChI: InChI=1S/C33H49ClN6O5/c1-7-8-9-10-11-12-13-14-15-16-19-44-31(42)22(2)21-35-32(43)36-25-20-24(17-18-26(25)45-23(3)41)29-37-30-27(34)28(33(4,5)6)38-40(30)39-29/h17-18,20,22,38H,7-16,19,21H2,1-6H3,(H2,35,36,43)
• InChIKey: DNUKGRWBCFKSDN-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 139.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.25
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dodecyl 3-[[2-acetyloxy-5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]carbamoylamino]-2-methylpropanoate?

The IUPAC name of dodecyl 3-[[2-acetyloxy-5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]carbamoylamino]-2-methylpropanoate (CID 58819552) is dodecyl 3-[[2-acetyloxy-5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]carbamoylamino]-2-methylpropanoate.

What is the SMILES notation for dodecyl 3-[[2-acetyloxy-5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]carbamoylamino]-2-methylpropanoate?

The canonical SMILES for dodecyl 3-[[2-acetyloxy-5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]carbamoylamino]-2-methylpropanoate is CCCCCCCCCCCCOC(=O)C(C)CNC(=O)Nc1cc(-c2nc3c(Cl)c(C(C)(C)C)[nH]n3n2)ccc1OC(C)=O.

What is the InChIKey of dodecyl 3-[[2-acetyloxy-5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]carbamoylamino]-2-methylpropanoate?

The InChIKey is DNUKGRWBCFKSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49ClN6O5/c1-7-8-9-10-11-12-13-14-15-16-19-44-31(42)22(2)21-35-32(43)36-25-20-24(17-18-26(25)45-23(3)41)29-37-30-27(34)28(33(4,5)6)38-40(30)39-29/h17-18,20,22,38H,7-16,19,21H2,1-6H3,(H2,35,36,43).

What are the key properties of dodecyl 3-[[2-acetyloxy-5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]carbamoylamino]-2-methylpropanoate?

dodecyl 3-[[2-acetyloxy-5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]carbamoylamino]-2-methylpropanoate has a molecular weight of 645.25 g/mol, XLogP of 7.82, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dodecyl 3-[[2-acetyloxy-5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]carbamoylamino]-2-methylpropanoate is sourced from PubChem (CID 58819552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).