(E)-3-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(4-chloro-2-pyridinyl)-2-cyanoprop-2-enamide

C20H12Cl2F3N5O — CID 166424795

About (E)-3-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(4-chloro-2-pyridinyl)-2-cyanoprop-2-enamide

(E)-3-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(4-chloro-2-pyridinyl)-2-cyanoprop-2-enamide (PubChem CID 166424795) has the molecular formula C20H12Cl2F3N5O and a molecular weight of 466.25 g/mol. Its IUPAC name is (E)-3-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(4-chloro-2-pyridinyl)-2-cyanoprop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(4-chloro-2-pyridinyl)-2-cyanoprop-2-enamide
• PubChem CID: 166424795
• Molecular Formula: C20H12Cl2F3N5O
• Molecular Weight: 466.25 g/mol
• Exact Mass: 465.04
• IUPAC Name: (E)-3-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(4-chloro-2-pyridinyl)-2-cyanoprop-2-enamide
• SMILES: Cc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1/C=C(\C#N)C(=O)Nc1cc(Cl)ccn1
• InChI: InChI=1S/C20H12Cl2F3N5O/c1-11-16(7-12(10-26)19(31)28-17-9-14(21)5-6-27-17)18(22)30(29-11)15-4-2-3-13(8-15)20(23,24)25/h2-9H,1H3,(H,27,28,31)/b12-7+
• InChIKey: CLYUHZNTTTWACU-KPKJPENVSA-N
• XLogP: 5.45
• TPSA: 83.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.25
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-3-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(4-chloro-2-pyridinyl)-2-cyanoprop-2-enamide (CID 166424795) is (E)-3-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(4-chloro-2-pyridinyl)-2-cyanoprop-2-enamide.

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

The canonical SMILES for (E)-3-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(4-chloro-2-pyridinyl)-2-cyanoprop-2-enamide is Cc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1/C=C(\C#N)C(=O)Nc1cc(Cl)ccn1.

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

The InChIKey is CLYUHZNTTTWACU-KPKJPENVSA-N. The full InChI is InChI=1S/C20H12Cl2F3N5O/c1-11-16(7-12(10-26)19(31)28-17-9-14(21)5-6-27-17)18(22)30(29-11)15-4-2-3-13(8-15)20(23,24)25/h2-9H,1H3,(H,27,28,31)/b12-7+.

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

(E)-3-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(4-chloro-2-pyridinyl)-2-cyanoprop-2-enamide has a molecular weight of 466.25 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(4-chloro-2-pyridinyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 166424795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).