3-[1-[4-[4-(aminomethyl)triazol-1-yl]phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-methylpropanamide

C29H26F3N7O — CID 118374821

About 3-[1-[4-[4-(aminomethyl)triazol-1-yl]phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-methylpropanamide

3-[1-[4-[4-(aminomethyl)triazol-1-yl]phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-methylpropanamide (PubChem CID 118374821) has the molecular formula C29H26F3N7O and a molecular weight of 545.57 g/mol. Its IUPAC name is 3-[1-[4-[4-(aminomethyl)triazol-1-yl]phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-methylpropanamide.

Molecular Properties

• Compound Name: 3-[1-[4-[4-(aminomethyl)triazol-1-yl]phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-methylpropanamide
• PubChem CID: 118374821
• Molecular Formula: C29H26F3N7O
• Molecular Weight: 545.57 g/mol
• Exact Mass: 545.22
• IUPAC Name: 3-[1-[4-[4-(aminomethyl)triazol-1-yl]phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-methylpropanamide
• SMILES: CNC(=O)CCc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)n(-c2ccc(-n3cc(CN)nn3)cc2)n1
• InChI: InChI=1S/C29H26F3N7O/c1-34-28(40)15-10-23-16-27(21-4-2-19(3-5-21)20-6-8-22(9-7-20)29(30,31)32)39(36-23)26-13-11-25(12-14-26)38-18-24(17-33)35-37-38/h2-9,11-14,16,18H,10,15,17,33H2,1H3,(H,34,40)
• InChIKey: YKQSXOWPAOJTCH-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 103.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.57
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[4-(aminomethyl)triazol-1-yl]phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-methylpropanamide?

The IUPAC name of 3-[1-[4-[4-(aminomethyl)triazol-1-yl]phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-methylpropanamide (CID 118374821) is 3-[1-[4-[4-(aminomethyl)triazol-1-yl]phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-methylpropanamide.

What is the SMILES notation for 3-[1-[4-[4-(aminomethyl)triazol-1-yl]phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-methylpropanamide?

The canonical SMILES for 3-[1-[4-[4-(aminomethyl)triazol-1-yl]phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-methylpropanamide is CNC(=O)CCc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)n(-c2ccc(-n3cc(CN)nn3)cc2)n1.

What is the InChIKey of 3-[1-[4-[4-(aminomethyl)triazol-1-yl]phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-methylpropanamide?

The InChIKey is YKQSXOWPAOJTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N7O/c1-34-28(40)15-10-23-16-27(21-4-2-19(3-5-21)20-6-8-22(9-7-20)29(30,31)32)39(36-23)26-13-11-25(12-14-26)38-18-24(17-33)35-37-38/h2-9,11-14,16,18H,10,15,17,33H2,1H3,(H,34,40).

What are the key properties of 3-[1-[4-[4-(aminomethyl)triazol-1-yl]phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-methylpropanamide?

3-[1-[4-[4-(aminomethyl)triazol-1-yl]phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-methylpropanamide has a molecular weight of 545.57 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[4-[4-(aminomethyl)triazol-1-yl]phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-methylpropanamide is sourced from PubChem (CID 118374821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).