1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[2,2-dimethoxyethyl(methyl)amino]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile

C17H14Cl2F6N4O4S — CID 11713767

About 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[2,2-dimethoxyethyl(methyl)amino]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[2,2-dimethoxyethyl(methyl)amino]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile (PubChem CID 11713767) has the molecular formula C17H14Cl2F6N4O4S and a molecular weight of 555.28 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[2,2-dimethoxyethyl(methyl)amino]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[2,2-dimethoxyethyl(methyl)amino]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile
• PubChem CID: 11713767
• Molecular Formula: C17H14Cl2F6N4O4S
• Molecular Weight: 555.28 g/mol
• Exact Mass: 554.00
• IUPAC Name: 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[2,2-dimethoxyethyl(methyl)amino]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile
• SMILES: COC(CN(C)c1c(S(=O)(=O)C(F)(F)F)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl)OC
• InChI: InChI=1S/C17H14Cl2F6N4O4S/c1-28(7-12(32-2)33-3)15-14(34(30,31)17(23,24)25)11(6-26)27-29(15)13-9(18)4-8(5-10(13)19)16(20,21)22/h4-5,12H,7H2,1-3H3
• InChIKey: RSUJYHJWHAPTFT-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 97.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.28
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[2,2-dimethoxyethyl(methyl)amino]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile?

The IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[2,2-dimethoxyethyl(methyl)amino]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile (CID 11713767) is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[2,2-dimethoxyethyl(methyl)amino]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile.

What is the SMILES notation for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[2,2-dimethoxyethyl(methyl)amino]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile?

The canonical SMILES for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[2,2-dimethoxyethyl(methyl)amino]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile is COC(CN(C)c1c(S(=O)(=O)C(F)(F)F)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl)OC.

What is the InChIKey of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[2,2-dimethoxyethyl(methyl)amino]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile?

The InChIKey is RSUJYHJWHAPTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2F6N4O4S/c1-28(7-12(32-2)33-3)15-14(34(30,31)17(23,24)25)11(6-26)27-29(15)13-9(18)4-8(5-10(13)19)16(20,21)22/h4-5,12H,7H2,1-3H3.

What are the key properties of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[2,2-dimethoxyethyl(methyl)amino]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile?

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[2,2-dimethoxyethyl(methyl)amino]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile has a molecular weight of 555.28 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[2,2-dimethoxyethyl(methyl)amino]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 11713767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).