1-[2-(2-chloro-6-methylphenyl)pyrazol-3-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea

C26H19ClF3N7O2 — CID 158724074

About 1-[2-(2-chloro-6-methylphenyl)pyrazol-3-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea

1-[2-(2-chloro-6-methylphenyl)pyrazol-3-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (PubChem CID 158724074) has the molecular formula C26H19ClF3N7O2 and a molecular weight of 553.93 g/mol. Its IUPAC name is 1-[2-(2-chloro-6-methylphenyl)pyrazol-3-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-(2-chloro-6-methylphenyl)pyrazol-3-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
• PubChem CID: 158724074
• Molecular Formula: C26H19ClF3N7O2
• Molecular Weight: 553.93 g/mol
• Exact Mass: 553.12
• IUPAC Name: 1-[2-(2-chloro-6-methylphenyl)pyrazol-3-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
• SMILES: Cc1cccc(Cl)c1-n1nccc1NC(=O)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C26H19ClF3N7O2/c1-16-3-2-4-21(27)23(16)37-22(13-14-32-37)34-25(38)33-18-7-5-17(6-8-18)24-31-15-36(35-24)19-9-11-20(12-10-19)39-26(28,29)30/h2-15H,1H3,(H2,33,34,38)
• InChIKey: WGPPDNLHXPCXKI-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 98.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.93
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[2-(2-chloro-6-methylphenyl)pyrazol-3-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (CID 158724074) is 1-[2-(2-chloro-6-methylphenyl)pyrazol-3-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea.

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

The canonical SMILES for 1-[2-(2-chloro-6-methylphenyl)pyrazol-3-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea is Cc1cccc(Cl)c1-n1nccc1NC(=O)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

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

The InChIKey is WGPPDNLHXPCXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF3N7O2/c1-16-3-2-4-21(27)23(16)37-22(13-14-32-37)34-25(38)33-18-7-5-17(6-8-18)24-31-15-36(35-24)19-9-11-20(12-10-19)39-26(28,29)30/h2-15H,1H3,(H2,33,34,38).

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

1-[2-(2-chloro-6-methylphenyl)pyrazol-3-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea has a molecular weight of 553.93 g/mol, XLogP of 6.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-chloro-6-methylphenyl)pyrazol-3-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea is sourced from PubChem (CID 158724074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).