3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-octadecylpropanamide

C28H47ClF3N3O — CID 19554385

About 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-octadecylpropanamide

3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-octadecylpropanamide (PubChem CID 19554385) has the molecular formula C28H47ClF3N3O and a molecular weight of 534.15 g/mol. Its IUPAC name is 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-octadecylpropanamide.

Molecular Properties

• Compound Name: 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-octadecylpropanamide
• PubChem CID: 19554385
• Molecular Formula: C28H47ClF3N3O
• Molecular Weight: 534.15 g/mol
• Exact Mass: 533.34
• IUPAC Name: 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-octadecylpropanamide
• SMILES: CCCCCCCCCCCCCCCCCCNC(=O)CCn1nc(C(F)(F)F)c(Cl)c1C1CC1
• InChI: InChI=1S/C28H47ClF3N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-33-24(36)20-22-35-26(23-18-19-23)25(29)27(34-35)28(30,31)32/h23H,2-22H2,1H3,(H,33,36)
• InChIKey: POUVHMYXFGPDEZ-UHFFFAOYSA-N
• XLogP: 9.20
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 21
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.15
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-octadecylpropanamide?

The IUPAC name of 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-octadecylpropanamide (CID 19554385) is 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-octadecylpropanamide.

What is the SMILES notation for 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-octadecylpropanamide?

The canonical SMILES for 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-octadecylpropanamide is CCCCCCCCCCCCCCCCCCNC(=O)CCn1nc(C(F)(F)F)c(Cl)c1C1CC1.

What is the InChIKey of 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-octadecylpropanamide?

The InChIKey is POUVHMYXFGPDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47ClF3N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-33-24(36)20-22-35-26(23-18-19-23)25(29)27(34-35)28(30,31)32/h23H,2-22H2,1H3,(H,33,36).

What are the key properties of 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-octadecylpropanamide?

3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-octadecylpropanamide has a molecular weight of 534.15 g/mol, XLogP of 9.20, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-octadecylpropanamide is sourced from PubChem (CID 19554385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).