(E)-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-enamide

C26H27ClF3N3O3 — CID 19325962

About (E)-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-enamide

(E)-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-enamide (PubChem CID 19325962) has the molecular formula C26H27ClF3N3O3 and a molecular weight of 521.97 g/mol. Its IUPAC name is (E)-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-enamide
• PubChem CID: 19325962
• Molecular Formula: C26H27ClF3N3O3
• Molecular Weight: 521.97 g/mol
• Exact Mass: 521.17
• IUPAC Name: (E)-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-enamide
• SMILES: COc1ccc(/C=C/C(=O)NCCCn2nc(C(F)(F)F)c(Cl)c2C)cc1COc1ccc(C)cc1
• InChI: InChI=1S/C26H27ClF3N3O3/c1-17-5-9-21(10-6-17)36-16-20-15-19(7-11-22(20)35-3)8-12-23(34)31-13-4-14-33-18(2)24(27)25(32-33)26(28,29)30/h5-12,15H,4,13-14,16H2,1-3H3,(H,31,34)/b12-8+
• InChIKey: NXSLIWQHGDLLEB-XYOKQWHBSA-N
• XLogP: 5.98
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.97
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-enamide?

The IUPAC name of (E)-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-enamide (CID 19325962) is (E)-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-enamide is COc1ccc(/C=C/C(=O)NCCCn2nc(C(F)(F)F)c(Cl)c2C)cc1COc1ccc(C)cc1.

What is the InChIKey of (E)-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-enamide?

The InChIKey is NXSLIWQHGDLLEB-XYOKQWHBSA-N. The full InChI is InChI=1S/C26H27ClF3N3O3/c1-17-5-9-21(10-6-17)36-16-20-15-19(7-11-22(20)35-3)8-12-23(34)31-13-4-14-33-18(2)24(27)25(32-33)26(28,29)30/h5-12,15H,4,13-14,16H2,1-3H3,(H,31,34)/b12-8+.

What are the key properties of (E)-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-enamide?

(E)-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-enamide has a molecular weight of 521.97 g/mol, XLogP of 5.98, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 19325962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).