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

C20H22ClF3N4O2 — CID 51126167

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

(E)-N-[2-acetamido-5-(trifluoromethyl)phenyl]-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide (PubChem CID 51126167) has the molecular formula C20H22ClF3N4O2 and a molecular weight of 442.87 g/mol. Its IUPAC name is (E)-N-[2-acetamido-5-(trifluoromethyl)phenyl]-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-acetamido-5-(trifluoromethyl)phenyl]-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide
• PubChem CID: 51126167
• Molecular Formula: C20H22ClF3N4O2
• Molecular Weight: 442.87 g/mol
• Exact Mass: 442.14
• IUPAC Name: (E)-N-[2-acetamido-5-(trifluoromethyl)phenyl]-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide
• SMILES: CC(=O)Nc1ccc(C(F)(F)F)cc1NC(=O)/C=C/c1c(C)nn(CC(C)C)c1Cl
• InChI: InChI=1S/C20H22ClF3N4O2/c1-11(2)10-28-19(21)15(12(3)27-28)6-8-18(30)26-17-9-14(20(22,23)24)5-7-16(17)25-13(4)29/h5-9,11H,10H2,1-4H3,(H,25,29)(H,26,30)/b8-6+
• InChIKey: YYOHDIKEJGQUKA-SOFGYWHQSA-N
• XLogP: 5.13
• TPSA: 76.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.87
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-N-[2-acetamido-5-(trifluoromethyl)phenyl]-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide (CID 51126167) is (E)-N-[2-acetamido-5-(trifluoromethyl)phenyl]-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide.

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

The canonical SMILES for (E)-N-[2-acetamido-5-(trifluoromethyl)phenyl]-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide is CC(=O)Nc1ccc(C(F)(F)F)cc1NC(=O)/C=C/c1c(C)nn(CC(C)C)c1Cl.

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

The InChIKey is YYOHDIKEJGQUKA-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H22ClF3N4O2/c1-11(2)10-28-19(21)15(12(3)27-28)6-8-18(30)26-17-9-14(20(22,23)24)5-7-16(17)25-13(4)29/h5-9,11H,10H2,1-4H3,(H,25,29)(H,26,30)/b8-6+.

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

(E)-N-[2-acetamido-5-(trifluoromethyl)phenyl]-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide has a molecular weight of 442.87 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-acetamido-5-(trifluoromethyl)phenyl]-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 51126167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).