1-[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]-3-[3-chloro-5-(iodomethyl)phenyl]urea

C30H31ClIN11O — CID 136645820

About 1-[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]-3-[3-chloro-5-(iodomethyl)phenyl]urea

1-[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]-3-[3-chloro-5-(iodomethyl)phenyl]urea (PubChem CID 136645820) has the molecular formula C30H31ClIN11O and a molecular weight of 724.01 g/mol. Its IUPAC name is 1-[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]-3-[3-chloro-5-(iodomethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[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]-3-[3-chloro-5-(iodomethyl)phenyl]urea
• PubChem CID: 136645820
• Molecular Formula: C30H31ClIN11O
• Molecular Weight: 724.01 g/mol
• Exact Mass: 723.14
• IUPAC Name: 1-[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]-3-[3-chloro-5-(iodomethyl)phenyl]urea
• SMILES: CC(C)(C)c1[nH]nc(/N=N/c2c(C(C)(C)C)[nH]n3nc(-c4ccc(NC(=O)Nc5cc(Cl)cc(CI)c5)cc4)nc23)c1C#N
• InChI: InChI=1S/C30H31ClIN11O/c1-29(2,3)23-21(15-33)26(40-38-23)39-37-22-24(30(4,5)6)41-43-27(22)36-25(42-43)17-7-9-19(10-8-17)34-28(44)35-20-12-16(14-32)11-18(31)13-20/h7-13,41H,14H2,1-6H3,(H,38,40)(H2,34,35,44)/b39-37+
• InChIKey: SYQIMNLTNVWJPF-NHFVQZBWSA-N
• XLogP: 8.56
• TPSA: 164.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.01
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[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]-3-[3-chloro-5-(iodomethyl)phenyl]urea?

The IUPAC name of 1-[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]-3-[3-chloro-5-(iodomethyl)phenyl]urea (CID 136645820) is 1-[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]-3-[3-chloro-5-(iodomethyl)phenyl]urea.

What is the SMILES notation for 1-[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]-3-[3-chloro-5-(iodomethyl)phenyl]urea?

The canonical SMILES for 1-[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]-3-[3-chloro-5-(iodomethyl)phenyl]urea is CC(C)(C)c1[nH]nc(/N=N/c2c(C(C)(C)C)[nH]n3nc(-c4ccc(NC(=O)Nc5cc(Cl)cc(CI)c5)cc4)nc23)c1C#N.

What is the InChIKey of 1-[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]-3-[3-chloro-5-(iodomethyl)phenyl]urea?

The InChIKey is SYQIMNLTNVWJPF-NHFVQZBWSA-N. The full InChI is InChI=1S/C30H31ClIN11O/c1-29(2,3)23-21(15-33)26(40-38-23)39-37-22-24(30(4,5)6)41-43-27(22)36-25(42-43)17-7-9-19(10-8-17)34-28(44)35-20-12-16(14-32)11-18(31)13-20/h7-13,41H,14H2,1-6H3,(H,38,40)(H2,34,35,44)/b39-37+.

What are the key properties of 1-[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]-3-[3-chloro-5-(iodomethyl)phenyl]urea?

1-[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]-3-[3-chloro-5-(iodomethyl)phenyl]urea has a molecular weight of 724.01 g/mol, XLogP of 8.56, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[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]-3-[3-chloro-5-(iodomethyl)phenyl]urea is sourced from PubChem (CID 136645820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).