3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

C21H13Cl2F3N4O — CID 3984097

About 3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 3984097) has the molecular formula C21H13Cl2F3N4O and a molecular weight of 465.26 g/mol. Its IUPAC name is 3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 3984097
• Molecular Formula: C21H13Cl2F3N4O
• Molecular Weight: 465.26 g/mol
• Exact Mass: 464.04
• IUPAC Name: 3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: Cc1nn(-c2cccc(Cl)c2)c(Cl)c1C=C(C#N)C(=O)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C21H13Cl2F3N4O/c1-12-18(19(23)30(29-12)17-7-3-5-15(22)10-17)8-13(11-27)20(31)28-16-6-2-4-14(9-16)21(24,25)26/h2-10H,1H3,(H,28,31)
• InChIKey: RNOSSNUYXCVWAN-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 70.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.26
LogP ≤ 5	6.05
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 3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of 3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 3984097) is 3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for 3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for 3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is Cc1nn(-c2cccc(Cl)c2)c(Cl)c1C=C(C#N)C(=O)Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of 3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is RNOSSNUYXCVWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2F3N4O/c1-12-18(19(23)30(29-12)17-7-3-5-15(22)10-17)8-13(11-27)20(31)28-16-6-2-4-14(9-16)21(24,25)26/h2-10H,1H3,(H,28,31).

What are the key properties of 3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?

3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 465.26 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 3984097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).