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

C23H15Cl2F9N4O3S — CID 141248479

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

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[methyl-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]amino]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile (PubChem CID 141248479) has the molecular formula C23H15Cl2F9N4O3S and a molecular weight of 669.35 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[methyl-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]amino]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[methyl-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]amino]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile
• PubChem CID: 141248479
• Molecular Formula: C23H15Cl2F9N4O3S
• Molecular Weight: 669.35 g/mol
• Exact Mass: 668.01
• IUPAC Name: 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[methyl-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]amino]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile
• SMILES: CN(CCOCc1ccc(C(F)(F)F)cc1)c1c(S(=O)(=O)C(F)(F)F)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C23H15Cl2F9N4O3S/c1-37(6-7-41-11-12-2-4-13(5-3-12)21(26,27)28)20-19(42(39,40)23(32,33)34)17(10-35)36-38(20)18-15(24)8-14(9-16(18)25)22(29,30)31/h2-5,8-9H,6-7,11H2,1H3
• InChIKey: CJGSCVRDKMHFFI-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 88.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.35
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[methyl-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]amino]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile (CID 141248479) is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[methyl-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]amino]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile.

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

The canonical SMILES for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[methyl-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]amino]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile is CN(CCOCc1ccc(C(F)(F)F)cc1)c1c(S(=O)(=O)C(F)(F)F)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl.

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

The InChIKey is CJGSCVRDKMHFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2F9N4O3S/c1-37(6-7-41-11-12-2-4-13(5-3-12)21(26,27)28)20-19(42(39,40)23(32,33)34)17(10-35)36-38(20)18-15(24)8-14(9-16(18)25)22(29,30)31/h2-5,8-9H,6-7,11H2,1H3.

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

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[methyl-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]amino]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile has a molecular weight of 669.35 g/mol, XLogP of 7.03, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[methyl-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]amino]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 141248479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).