(1E)-2-methyl-N-[(E)-1-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]prop-1-enyl]propanimidoyl chloride

C16H21ClF3N3O — CID 156639500

About (1E)-2-methyl-N-[(E)-1-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]prop-1-enyl]propanimidoyl chloride

(1E)-2-methyl-N-[(E)-1-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]prop-1-enyl]propanimidoyl chloride (PubChem CID 156639500) has the molecular formula C16H21ClF3N3O and a molecular weight of 363.81 g/mol. Its IUPAC name is (1E)-2-methyl-N-[(E)-1-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]prop-1-enyl]propanimidoyl chloride.

Molecular Properties

• Compound Name: (1E)-2-methyl-N-[(E)-1-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]prop-1-enyl]propanimidoyl chloride
• PubChem CID: 156639500
• Molecular Formula: C16H21ClF3N3O
• Molecular Weight: 363.81 g/mol
• Exact Mass: 363.13
• IUPAC Name: (1E)-2-methyl-N-[(E)-1-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]prop-1-enyl]propanimidoyl chloride
• SMILES: C/C=C(\N=C(\Cl)C(C)C)n1ccc(OCCC2(C(F)(F)F)CC2)n1
• InChI: InChI=1S/C16H21ClF3N3O/c1-4-12(21-14(17)11(2)3)23-9-5-13(22-23)24-10-8-15(6-7-15)16(18,19)20/h4-5,9,11H,6-8,10H2,1-3H3/b12-4+,21-14+
• InChIKey: IDVNWEMEQIICEY-IWFHRTNUSA-N
• XLogP: 5.11
• TPSA: 39.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	363.81
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1E)-2-methyl-N-[(E)-1-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]prop-1-enyl]propanimidoyl chloride?

The IUPAC name of (1E)-2-methyl-N-[(E)-1-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]prop-1-enyl]propanimidoyl chloride (CID 156639500) is (1E)-2-methyl-N-[(E)-1-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]prop-1-enyl]propanimidoyl chloride.

What is the SMILES notation for (1E)-2-methyl-N-[(E)-1-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]prop-1-enyl]propanimidoyl chloride?

The canonical SMILES for (1E)-2-methyl-N-[(E)-1-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]prop-1-enyl]propanimidoyl chloride is C/C=C(\N=C(\Cl)C(C)C)n1ccc(OCCC2(C(F)(F)F)CC2)n1.

What is the InChIKey of (1E)-2-methyl-N-[(E)-1-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]prop-1-enyl]propanimidoyl chloride?

The InChIKey is IDVNWEMEQIICEY-IWFHRTNUSA-N. The full InChI is InChI=1S/C16H21ClF3N3O/c1-4-12(21-14(17)11(2)3)23-9-5-13(22-23)24-10-8-15(6-7-15)16(18,19)20/h4-5,9,11H,6-8,10H2,1-3H3/b12-4+,21-14+.

What are the key properties of (1E)-2-methyl-N-[(E)-1-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]prop-1-enyl]propanimidoyl chloride?

(1E)-2-methyl-N-[(E)-1-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]prop-1-enyl]propanimidoyl chloride has a molecular weight of 363.81 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1E)-2-methyl-N-[(E)-1-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]prop-1-enyl]propanimidoyl chloride is sourced from PubChem (CID 156639500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).