5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile;[4-(3-oxobutyl)phenyl] acetate

C24H18Cl2F6N4O4S — CID 11664594

About 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile;[4-(3-oxobutyl)phenyl] acetate

5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile;[4-(3-oxobutyl)phenyl] acetate (PubChem CID 11664594) has the molecular formula C24H18Cl2F6N4O4S and a molecular weight of 643.39 g/mol. Its IUPAC name is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile;[4-(3-oxobutyl)phenyl] acetate.

Molecular Properties

• Compound Name: 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile;[4-(3-oxobutyl)phenyl] acetate
• PubChem CID: 11664594
• Molecular Formula: C24H18Cl2F6N4O4S
• Molecular Weight: 643.39 g/mol
• Exact Mass: 642.03
• IUPAC Name: 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile;[4-(3-oxobutyl)phenyl] acetate
• SMILES: CC(=O)CCc1ccc(OC(C)=O)cc1.N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(=O)C(F)(F)F
• InChI: InChI=1S/C12H4Cl2F6N4OS.C12H14O3/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20;1-9(13)3-4-11-5-7-12(8-6-11)15-10(2)14/h1-2H,22H2;5-8H,3-4H2,1-2H3
• InChIKey: DJJKLNMJVJIALH-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 128.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.39
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile;[4-(3-oxobutyl)phenyl] acetate?

The IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile;[4-(3-oxobutyl)phenyl] acetate (CID 11664594) is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile;[4-(3-oxobutyl)phenyl] acetate.

What is the SMILES notation for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile;[4-(3-oxobutyl)phenyl] acetate?

The canonical SMILES for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile;[4-(3-oxobutyl)phenyl] acetate is CC(=O)CCc1ccc(OC(C)=O)cc1.N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(=O)C(F)(F)F.

What is the InChIKey of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile;[4-(3-oxobutyl)phenyl] acetate?

The InChIKey is DJJKLNMJVJIALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4Cl2F6N4OS.C12H14O3/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20;1-9(13)3-4-11-5-7-12(8-6-11)15-10(2)14/h1-2H,22H2;5-8H,3-4H2,1-2H3.

What are the key properties of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile;[4-(3-oxobutyl)phenyl] acetate?

5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile;[4-(3-oxobutyl)phenyl] acetate has a molecular weight of 643.39 g/mol, XLogP of 6.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile;[4-(3-oxobutyl)phenyl] acetate is sourced from PubChem (CID 11664594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).