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

C15H10Cl5F3N4O2S — CID 46910349

IUPAC1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinyl-5-[(2,2,2-trichloro-1-methoxyethyl)amino]pyrazole-3-carbonitrile
SMILESCOC(Nc1c(S(C)=O)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C15H10Cl5F3N4O2S/c1-29-13(14(18,19)20)25-12-11(30(2)28)9(5-24)26-27(12)10-7(16)3-6(4-8(10)17)15(21,22)23/h3-4,13,25H,1-2H3
InChIKeyJFCVKOZJVHCIJO-UHFFFAOYSA-N
MW544.60 g/mol
LogP5.56
Rot. Bonds5

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

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinyl-5-[(2,2,2-trichloro-1-methoxyethyl)amino]pyrazole-3-carbonitrile (PubChem CID 46910349) has the molecular formula C15H10Cl5F3N4O2S and a molecular weight of 544.60 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinyl-5-[(2,2,2-trichloro-1-methoxyethyl)amino]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinyl-5-[(2,2,2-trichloro-1-methoxyethyl)amino]pyrazole-3-carbonitrile
PubChem CID46910349
Molecular FormulaC15H10Cl5F3N4O2S
Molecular Weight544.60 g/mol
Exact Mass541.89
IUPAC Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinyl-5-[(2,2,2-trichloro-1-methoxyethyl)amino]pyrazole-3-carbonitrile
SMILESCOC(Nc1c(S(C)=O)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C15H10Cl5F3N4O2S/c1-29-13(14(18,19)20)25-12-11(30(2)28)9(5-24)26-27(12)10-7(16)3-6(4-8(10)17)15(21,22)23/h3-4,13,25H,1-2H3
InChIKeyJFCVKOZJVHCIJO-UHFFFAOYSA-N
XLogP5.56
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.60
LogP ≤ 55.56
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinyl-5-[(2,2,2-trichloro-1-methoxyethyl)amino]pyrazole-3-carbonitrile?
The IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinyl-5-[(2,2,2-trichloro-1-methoxyethyl)amino]pyrazole-3-carbonitrile (CID 46910349) is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinyl-5-[(2,2,2-trichloro-1-methoxyethyl)amino]pyrazole-3-carbonitrile.
What is the SMILES notation for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinyl-5-[(2,2,2-trichloro-1-methoxyethyl)amino]pyrazole-3-carbonitrile?
The canonical SMILES for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinyl-5-[(2,2,2-trichloro-1-methoxyethyl)amino]pyrazole-3-carbonitrile is COC(Nc1c(S(C)=O)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-methylsulfinyl-5-[(2,2,2-trichloro-1-methoxyethyl)amino]pyrazole-3-carbonitrile?
The InChIKey is JFCVKOZJVHCIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl5F3N4O2S/c1-29-13(14(18,19)20)25-12-11(30(2)28)9(5-24)26-27(12)10-7(16)3-6(4-8(10)17)15(21,22)23/h3-4,13,25H,1-2H3.
What are the key properties of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinyl-5-[(2,2,2-trichloro-1-methoxyethyl)amino]pyrazole-3-carbonitrile?
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinyl-5-[(2,2,2-trichloro-1-methoxyethyl)amino]pyrazole-3-carbonitrile has a molecular weight of 544.60 g/mol, XLogP of 5.56, 5 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-methylsulfinyl-5-[(2,2,2-trichloro-1-methoxyethyl)amino]pyrazole-3-carbonitrile is sourced from PubChem (CID 46910349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).