heptan-3-yl N-[4-[6-tert-butyl-7-[(5-tert-butyl-4-cyano-1H-pyrazol-3-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamate

C30H40N10O2 — CID 136596734

About heptan-3-yl N-[4-[6-tert-butyl-7-[(5-tert-butyl-4-cyano-1H-pyrazol-3-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamate

heptan-3-yl N-[4-[6-tert-butyl-7-[(5-tert-butyl-4-cyano-1H-pyrazol-3-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamate (PubChem CID 136596734) has the molecular formula C30H40N10O2 and a molecular weight of 572.72 g/mol. Its IUPAC name is heptan-3-yl N-[4-[6-tert-butyl-7-[(5-tert-butyl-4-cyano-1H-pyrazol-3-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: heptan-3-yl N-[4-[6-tert-butyl-7-[(5-tert-butyl-4-cyano-1H-pyrazol-3-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamate
• PubChem CID: 136596734
• Molecular Formula: C30H40N10O2
• Molecular Weight: 572.72 g/mol
• Exact Mass: 572.33
• IUPAC Name: heptan-3-yl N-[4-[6-tert-butyl-7-[(5-tert-butyl-4-cyano-1H-pyrazol-3-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamate
• SMILES: CCCCC(CC)OC(=O)Nc1ccc(-c2nc3c(/N=N/c4n[nH]c(C(C)(C)C)c4C#N)c(C(C)(C)C)[nH]n3n2)cc1
• InChI: InChI=1S/C30H40N10O2/c1-9-11-12-20(10-2)42-28(41)32-19-15-13-18(14-16-19)25-33-27-22(24(30(6,7)8)38-40(27)39-25)34-36-26-21(17-31)23(35-37-26)29(3,4)5/h13-16,20,38H,9-12H2,1-8H3,(H,32,41)(H,35,37)/b36-34+
• InChIKey: RKPOFBHWILUIBU-JMUUFCRMSA-N
• XLogP: 7.85
• TPSA: 161.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.72
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of heptan-3-yl N-[4-[6-tert-butyl-7-[(5-tert-butyl-4-cyano-1H-pyrazol-3-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamate?

The IUPAC name of heptan-3-yl N-[4-[6-tert-butyl-7-[(5-tert-butyl-4-cyano-1H-pyrazol-3-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamate (CID 136596734) is heptan-3-yl N-[4-[6-tert-butyl-7-[(5-tert-butyl-4-cyano-1H-pyrazol-3-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamate.

What is the SMILES notation for heptan-3-yl N-[4-[6-tert-butyl-7-[(5-tert-butyl-4-cyano-1H-pyrazol-3-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamate?

The canonical SMILES for heptan-3-yl N-[4-[6-tert-butyl-7-[(5-tert-butyl-4-cyano-1H-pyrazol-3-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamate is CCCCC(CC)OC(=O)Nc1ccc(-c2nc3c(/N=N/c4n[nH]c(C(C)(C)C)c4C#N)c(C(C)(C)C)[nH]n3n2)cc1.

What is the InChIKey of heptan-3-yl N-[4-[6-tert-butyl-7-[(5-tert-butyl-4-cyano-1H-pyrazol-3-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamate?

The InChIKey is RKPOFBHWILUIBU-JMUUFCRMSA-N. The full InChI is InChI=1S/C30H40N10O2/c1-9-11-12-20(10-2)42-28(41)32-19-15-13-18(14-16-19)25-33-27-22(24(30(6,7)8)38-40(27)39-25)34-36-26-21(17-31)23(35-37-26)29(3,4)5/h13-16,20,38H,9-12H2,1-8H3,(H,32,41)(H,35,37)/b36-34+.

What are the key properties of heptan-3-yl N-[4-[6-tert-butyl-7-[(5-tert-butyl-4-cyano-1H-pyrazol-3-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamate?

heptan-3-yl N-[4-[6-tert-butyl-7-[(5-tert-butyl-4-cyano-1H-pyrazol-3-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamate has a molecular weight of 572.72 g/mol, XLogP of 7.85, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for heptan-3-yl N-[4-[6-tert-butyl-7-[(5-tert-butyl-4-cyano-1H-pyrazol-3-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamate is sourced from PubChem (CID 136596734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).