1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfanyl-5-[(2,2,2-trichloro-1-propoxyethyl)amino]pyrazole-3-carbonitrile

C18H16Cl5F3N4OS — CID 46910271

About 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfanyl-5-[(2,2,2-trichloro-1-propoxyethyl)amino]pyrazole-3-carbonitrile

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfanyl-5-[(2,2,2-trichloro-1-propoxyethyl)amino]pyrazole-3-carbonitrile (PubChem CID 46910271) has the molecular formula C18H16Cl5F3N4OS and a molecular weight of 570.68 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfanyl-5-[(2,2,2-trichloro-1-propoxyethyl)amino]pyrazole-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfanyl-5-[(2,2,2-trichloro-1-propoxyethyl)amino]pyrazole-3-carbonitrile
• PubChem CID: 46910271
• Molecular Formula: C18H16Cl5F3N4OS
• Molecular Weight: 570.68 g/mol
• Exact Mass: 567.94
• IUPAC Name: 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfanyl-5-[(2,2,2-trichloro-1-propoxyethyl)amino]pyrazole-3-carbonitrile
• SMILES: CCCOC(Nc1c(SCC)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl)C(Cl)(Cl)Cl
• InChI: InChI=1S/C18H16Cl5F3N4OS/c1-3-5-31-16(17(21,22)23)28-15-14(32-4-2)12(8-27)29-30(15)13-10(19)6-9(7-11(13)20)18(24,25)26/h6-7,16,28H,3-5H2,1-2H3
• InChIKey: VMRJCHNAYPVAQM-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 62.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.68
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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]-4-ethylsulfanyl-5-[(2,2,2-trichloro-1-propoxyethyl)amino]pyrazole-3-carbonitrile?

The IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfanyl-5-[(2,2,2-trichloro-1-propoxyethyl)amino]pyrazole-3-carbonitrile (CID 46910271) is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfanyl-5-[(2,2,2-trichloro-1-propoxyethyl)amino]pyrazole-3-carbonitrile.

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

The canonical SMILES for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfanyl-5-[(2,2,2-trichloro-1-propoxyethyl)amino]pyrazole-3-carbonitrile is CCCOC(Nc1c(SCC)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl)C(Cl)(Cl)Cl.

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

The InChIKey is VMRJCHNAYPVAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl5F3N4OS/c1-3-5-31-16(17(21,22)23)28-15-14(32-4-2)12(8-27)29-30(15)13-10(19)6-9(7-11(13)20)18(24,25)26/h6-7,16,28H,3-5H2,1-2H3.

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

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfanyl-5-[(2,2,2-trichloro-1-propoxyethyl)amino]pyrazole-3-carbonitrile has a molecular weight of 570.68 g/mol, XLogP of 7.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfanyl-5-[(2,2,2-trichloro-1-propoxyethyl)amino]pyrazole-3-carbonitrile is sourced from PubChem (CID 46910271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).