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

C22H14ClF5N4OS — CID 4022534

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

3-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide (PubChem CID 4022534) has the molecular formula C22H14ClF5N4OS and a molecular weight of 512.89 g/mol. Its IUPAC name is 3-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide
• PubChem CID: 4022534
• Molecular Formula: C22H14ClF5N4OS
• Molecular Weight: 512.89 g/mol
• Exact Mass: 512.05
• IUPAC Name: 3-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide
• SMILES: Cc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1C=C(C#N)C(=O)Nc1ccc(SC(F)F)cc1
• InChI: InChI=1S/C22H14ClF5N4OS/c1-12-18(19(23)32(31-12)16-4-2-3-14(10-16)22(26,27)28)9-13(11-29)20(33)30-15-5-7-17(8-6-15)34-21(24)25/h2-10,21H,1H3,(H,30,33)
• InChIKey: KSDDLFDYTCHPQL-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 70.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.89
LogP ≤ 5	6.71
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 3-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide?

The IUPAC name of 3-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide (CID 4022534) is 3-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide.

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

The canonical SMILES for 3-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide is Cc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1C=C(C#N)C(=O)Nc1ccc(SC(F)F)cc1.

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

The InChIKey is KSDDLFDYTCHPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF5N4OS/c1-12-18(19(23)32(31-12)16-4-2-3-14(10-16)22(26,27)28)9-13(11-29)20(33)30-15-5-7-17(8-6-15)34-21(24)25/h2-10,21H,1H3,(H,30,33).

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

3-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide has a molecular weight of 512.89 g/mol, XLogP of 6.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide is sourced from PubChem (CID 4022534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).