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

C21H14ClF3N4O — CID 166403522

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

(E)-3-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-cyano-N-phenylprop-2-enamide (PubChem CID 166403522) has the molecular formula C21H14ClF3N4O and a molecular weight of 430.82 g/mol. Its IUPAC name is (E)-3-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-cyano-N-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-cyano-N-phenylprop-2-enamide
• PubChem CID: 166403522
• Molecular Formula: C21H14ClF3N4O
• Molecular Weight: 430.82 g/mol
• Exact Mass: 430.08
• IUPAC Name: (E)-3-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-cyano-N-phenylprop-2-enamide
• SMILES: Cc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1/C=C(\C#N)C(=O)Nc1ccccc1
• InChI: InChI=1S/C21H14ClF3N4O/c1-13-18(10-14(12-26)20(30)27-16-7-3-2-4-8-16)19(22)29(28-13)17-9-5-6-15(11-17)21(23,24)25/h2-11H,1H3,(H,27,30)/b14-10+
• InChIKey: JKMNWDIZFMVSDH-GXDHUFHOSA-N
• XLogP: 5.40
• TPSA: 70.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.82
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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]-2-cyano-N-phenylprop-2-enamide?

The IUPAC name of (E)-3-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-cyano-N-phenylprop-2-enamide (CID 166403522) is (E)-3-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-cyano-N-phenylprop-2-enamide.

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

The canonical SMILES for (E)-3-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-cyano-N-phenylprop-2-enamide is Cc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1/C=C(\C#N)C(=O)Nc1ccccc1.

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

The InChIKey is JKMNWDIZFMVSDH-GXDHUFHOSA-N. The full InChI is InChI=1S/C21H14ClF3N4O/c1-13-18(10-14(12-26)20(30)27-16-7-3-2-4-8-16)19(22)29(28-13)17-9-5-6-15(11-17)21(23,24)25/h2-11H,1H3,(H,27,30)/b14-10+.

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

(E)-3-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-cyano-N-phenylprop-2-enamide has a molecular weight of 430.82 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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]-2-cyano-N-phenylprop-2-enamide is sourced from PubChem (CID 166403522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).