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

C16H12Cl5F3N4OS — CID 46910184

IUPAC1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-5-[(2,2,2-trichloro-1-ethoxyethyl)amino]pyrazole-3-carbonitrile
SMILESCCOC(Nc1c(SC)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C16H12Cl5F3N4OS/c1-3-29-14(15(19,20)21)26-13-12(30-2)10(6-25)27-28(13)11-8(17)4-7(5-9(11)18)16(22,23)24/h4-5,14,26H,3H2,1-2H3
InChIKeyDYFGTVZYSXMMKT-UHFFFAOYSA-N
MW542.63 g/mol
LogP6.94
Rot. Bonds6

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

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-5-[(2,2,2-trichloro-1-ethoxyethyl)amino]pyrazole-3-carbonitrile (PubChem CID 46910184) has the molecular formula C16H12Cl5F3N4OS and a molecular weight of 542.63 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-5-[(2,2,2-trichloro-1-ethoxyethyl)amino]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-5-[(2,2,2-trichloro-1-ethoxyethyl)amino]pyrazole-3-carbonitrile
PubChem CID46910184
Molecular FormulaC16H12Cl5F3N4OS
Molecular Weight542.63 g/mol
Exact Mass539.91
IUPAC Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-5-[(2,2,2-trichloro-1-ethoxyethyl)amino]pyrazole-3-carbonitrile
SMILESCCOC(Nc1c(SC)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C16H12Cl5F3N4OS/c1-3-29-14(15(19,20)21)26-13-12(30-2)10(6-25)27-28(13)11-8(17)4-7(5-9(11)18)16(22,23)24/h4-5,14,26H,3H2,1-2H3
InChIKeyDYFGTVZYSXMMKT-UHFFFAOYSA-N
XLogP6.94
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.63
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-5-[(2,2,2-trichloro-1-ethoxyethyl)amino]pyrazole-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-5-[(2,2,2-trichloro-1-ethoxyethyl)amino]pyrazole-3-carbonitrile?
The IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-5-[(2,2,2-trichloro-1-ethoxyethyl)amino]pyrazole-3-carbonitrile (CID 46910184) is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-5-[(2,2,2-trichloro-1-ethoxyethyl)amino]pyrazole-3-carbonitrile.
What is the SMILES notation for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-5-[(2,2,2-trichloro-1-ethoxyethyl)amino]pyrazole-3-carbonitrile?
The canonical SMILES for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-5-[(2,2,2-trichloro-1-ethoxyethyl)amino]pyrazole-3-carbonitrile is CCOC(Nc1c(SC)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-methylsulfanyl-5-[(2,2,2-trichloro-1-ethoxyethyl)amino]pyrazole-3-carbonitrile?
The InChIKey is DYFGTVZYSXMMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl5F3N4OS/c1-3-29-14(15(19,20)21)26-13-12(30-2)10(6-25)27-28(13)11-8(17)4-7(5-9(11)18)16(22,23)24/h4-5,14,26H,3H2,1-2H3.
What are the key properties of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-5-[(2,2,2-trichloro-1-ethoxyethyl)amino]pyrazole-3-carbonitrile?
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-5-[(2,2,2-trichloro-1-ethoxyethyl)amino]pyrazole-3-carbonitrile has a molecular weight of 542.63 g/mol, XLogP of 6.94, 6 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-methylsulfanyl-5-[(2,2,2-trichloro-1-ethoxyethyl)amino]pyrazole-3-carbonitrile is sourced from PubChem (CID 46910184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).