N'-[3-cyano-1-[2,6-dichloro-4-(trifluoromethylsulfanyl)phenyl]-4-(2,2,2-trifluoroacetyl)pyrazol-5-yl]-N,N-dimethylmethanimidamide

C16H9Cl2F6N5OS — CID 87322255

About N'-[3-cyano-1-[2,6-dichloro-4-(trifluoromethylsulfanyl)phenyl]-4-(2,2,2-trifluoroacetyl)pyrazol-5-yl]-N,N-dimethylmethanimidamide

N'-[3-cyano-1-[2,6-dichloro-4-(trifluoromethylsulfanyl)phenyl]-4-(2,2,2-trifluoroacetyl)pyrazol-5-yl]-N,N-dimethylmethanimidamide (PubChem CID 87322255) has the molecular formula C16H9Cl2F6N5OS and a molecular weight of 504.24 g/mol. Its IUPAC name is N'-[3-cyano-1-[2,6-dichloro-4-(trifluoromethylsulfanyl)phenyl]-4-(2,2,2-trifluoroacetyl)pyrazol-5-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

• Compound Name: N'-[3-cyano-1-[2,6-dichloro-4-(trifluoromethylsulfanyl)phenyl]-4-(2,2,2-trifluoroacetyl)pyrazol-5-yl]-N,N-dimethylmethanimidamide
• PubChem CID: 87322255
• Molecular Formula: C16H9Cl2F6N5OS
• Molecular Weight: 504.24 g/mol
• Exact Mass: 502.98
• IUPAC Name: N'-[3-cyano-1-[2,6-dichloro-4-(trifluoromethylsulfanyl)phenyl]-4-(2,2,2-trifluoroacetyl)pyrazol-5-yl]-N,N-dimethylmethanimidamide
• SMILES: CN(C)C=Nc1c(C(=O)C(F)(F)F)c(C#N)nn1-c1c(Cl)cc(SC(F)(F)F)cc1Cl
• InChI: InChI=1S/C16H9Cl2F6N5OS/c1-28(2)6-26-14-11(13(30)15(19,20)21)10(5-25)27-29(14)12-8(17)3-7(4-9(12)18)31-16(22,23)24/h3-4,6H,1-2H3
• InChIKey: FVSDKZWMIYMXCO-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 74.28 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.24
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[3-cyano-1-[2,6-dichloro-4-(trifluoromethylsulfanyl)phenyl]-4-(2,2,2-trifluoroacetyl)pyrazol-5-yl]-N,N-dimethylmethanimidamide?

The IUPAC name of N'-[3-cyano-1-[2,6-dichloro-4-(trifluoromethylsulfanyl)phenyl]-4-(2,2,2-trifluoroacetyl)pyrazol-5-yl]-N,N-dimethylmethanimidamide (CID 87322255) is N'-[3-cyano-1-[2,6-dichloro-4-(trifluoromethylsulfanyl)phenyl]-4-(2,2,2-trifluoroacetyl)pyrazol-5-yl]-N,N-dimethylmethanimidamide.

What is the SMILES notation for N'-[3-cyano-1-[2,6-dichloro-4-(trifluoromethylsulfanyl)phenyl]-4-(2,2,2-trifluoroacetyl)pyrazol-5-yl]-N,N-dimethylmethanimidamide?

The canonical SMILES for N'-[3-cyano-1-[2,6-dichloro-4-(trifluoromethylsulfanyl)phenyl]-4-(2,2,2-trifluoroacetyl)pyrazol-5-yl]-N,N-dimethylmethanimidamide is CN(C)C=Nc1c(C(=O)C(F)(F)F)c(C#N)nn1-c1c(Cl)cc(SC(F)(F)F)cc1Cl.

What is the InChIKey of N'-[3-cyano-1-[2,6-dichloro-4-(trifluoromethylsulfanyl)phenyl]-4-(2,2,2-trifluoroacetyl)pyrazol-5-yl]-N,N-dimethylmethanimidamide?

The InChIKey is FVSDKZWMIYMXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2F6N5OS/c1-28(2)6-26-14-11(13(30)15(19,20)21)10(5-25)27-29(14)12-8(17)3-7(4-9(12)18)31-16(22,23)24/h3-4,6H,1-2H3.

What are the key properties of N'-[3-cyano-1-[2,6-dichloro-4-(trifluoromethylsulfanyl)phenyl]-4-(2,2,2-trifluoroacetyl)pyrazol-5-yl]-N,N-dimethylmethanimidamide?

N'-[3-cyano-1-[2,6-dichloro-4-(trifluoromethylsulfanyl)phenyl]-4-(2,2,2-trifluoroacetyl)pyrazol-5-yl]-N,N-dimethylmethanimidamide has a molecular weight of 504.24 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-cyano-1-[2,6-dichloro-4-(trifluoromethylsulfanyl)phenyl]-4-(2,2,2-trifluoroacetyl)pyrazol-5-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 87322255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).