1-[2-(2,6-dichlorophenyl)pyrazol-3-yl]-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea

C26H16Cl2F5N7O2 — CID 121429667

About 1-[2-(2,6-dichlorophenyl)pyrazol-3-yl]-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea

1-[2-(2,6-dichlorophenyl)pyrazol-3-yl]-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (PubChem CID 121429667) has the molecular formula C26H16Cl2F5N7O2 and a molecular weight of 624.36 g/mol. Its IUPAC name is 1-[2-(2,6-dichlorophenyl)pyrazol-3-yl]-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-(2,6-dichlorophenyl)pyrazol-3-yl]-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
• PubChem CID: 121429667
• Molecular Formula: C26H16Cl2F5N7O2
• Molecular Weight: 624.36 g/mol
• Exact Mass: 623.07
• IUPAC Name: 1-[2-(2,6-dichlorophenyl)pyrazol-3-yl]-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
• SMILES: O=C(Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)C(F)(F)F)cc3)n2)cc1)Nc1ccnn1-c1c(Cl)cccc1Cl
• InChI: InChI=1S/C26H16Cl2F5N7O2/c27-19-2-1-3-20(28)22(19)40-21(12-13-35-40)37-24(41)36-16-6-4-15(5-7-16)23-34-14-39(38-23)17-8-10-18(11-9-17)42-26(32,33)25(29,30)31/h1-14H,(H2,36,37,41)
• InChIKey: PTUWQGWZWZHLLR-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 98.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.36
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dichlorophenyl)pyrazol-3-yl]-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?

The IUPAC name of 1-[2-(2,6-dichlorophenyl)pyrazol-3-yl]-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (CID 121429667) is 1-[2-(2,6-dichlorophenyl)pyrazol-3-yl]-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea.

What is the SMILES notation for 1-[2-(2,6-dichlorophenyl)pyrazol-3-yl]-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?

The canonical SMILES for 1-[2-(2,6-dichlorophenyl)pyrazol-3-yl]-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea is O=C(Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)C(F)(F)F)cc3)n2)cc1)Nc1ccnn1-c1c(Cl)cccc1Cl.

What is the InChIKey of 1-[2-(2,6-dichlorophenyl)pyrazol-3-yl]-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?

The InChIKey is PTUWQGWZWZHLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16Cl2F5N7O2/c27-19-2-1-3-20(28)22(19)40-21(12-13-35-40)37-24(41)36-16-6-4-15(5-7-16)23-34-14-39(38-23)17-8-10-18(11-9-17)42-26(32,33)25(29,30)31/h1-14H,(H2,36,37,41).

What are the key properties of 1-[2-(2,6-dichlorophenyl)pyrazol-3-yl]-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?

1-[2-(2,6-dichlorophenyl)pyrazol-3-yl]-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea has a molecular weight of 624.36 g/mol, XLogP of 7.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,6-dichlorophenyl)pyrazol-3-yl]-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea is sourced from PubChem (CID 121429667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).