2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(pyrazin-2-ylmethylamino)-4-(trifluoromethyl)-1H-pyrazole-5-thione

C16H9Cl2F6N5S — CID 174432797

IUPAC2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(pyrazin-2-ylmethylamino)-4-(trifluoromethyl)-1H-pyrazole-5-thione
SMILESFC(F)(F)c1cc(Cl)c(-n2[nH]c(=S)c(C(F)(F)F)c2NCc2cnccn2)c(Cl)c1
InChIInChI=1S/C16H9Cl2F6N5S/c17-9-3-7(15(19,20)21)4-10(18)12(9)29-13(11(14(30)28-29)16(22,23)24)27-6-8-5-25-1-2-26-8/h1-5,27H,6H2,(H,28,30)
InChIKeySKGDARGTMRUQFK-UHFFFAOYSA-N
MW488.24 g/mol
LogP6.28
Rot. Bonds4

About 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(pyrazin-2-ylmethylamino)-4-(trifluoromethyl)-1H-pyrazole-5-thione

2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(pyrazin-2-ylmethylamino)-4-(trifluoromethyl)-1H-pyrazole-5-thione (PubChem CID 174432797) has the molecular formula C16H9Cl2F6N5S and a molecular weight of 488.24 g/mol. Its IUPAC name is 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(pyrazin-2-ylmethylamino)-4-(trifluoromethyl)-1H-pyrazole-5-thione.

Molecular Properties

Compound Name2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(pyrazin-2-ylmethylamino)-4-(trifluoromethyl)-1H-pyrazole-5-thione
PubChem CID174432797
Molecular FormulaC16H9Cl2F6N5S
Molecular Weight488.24 g/mol
Exact Mass486.99
IUPAC Name2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(pyrazin-2-ylmethylamino)-4-(trifluoromethyl)-1H-pyrazole-5-thione
SMILESFC(F)(F)c1cc(Cl)c(-n2[nH]c(=S)c(C(F)(F)F)c2NCc2cnccn2)c(Cl)c1
InChIInChI=1S/C16H9Cl2F6N5S/c17-9-3-7(15(19,20)21)4-10(18)12(9)29-13(11(14(30)28-29)16(22,23)24)27-6-8-5-25-1-2-26-8/h1-5,27H,6H2,(H,28,30)
InChIKeySKGDARGTMRUQFK-UHFFFAOYSA-N
XLogP6.28
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.24
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(pyrazin-2-ylmethylamino)-4-(trifluoromethyl)-1H-pyrazole-5-thione?
The IUPAC name of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(pyrazin-2-ylmethylamino)-4-(trifluoromethyl)-1H-pyrazole-5-thione (CID 174432797) is 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(pyrazin-2-ylmethylamino)-4-(trifluoromethyl)-1H-pyrazole-5-thione.
What is the SMILES notation for 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(pyrazin-2-ylmethylamino)-4-(trifluoromethyl)-1H-pyrazole-5-thione?
The canonical SMILES for 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(pyrazin-2-ylmethylamino)-4-(trifluoromethyl)-1H-pyrazole-5-thione is FC(F)(F)c1cc(Cl)c(-n2[nH]c(=S)c(C(F)(F)F)c2NCc2cnccn2)c(Cl)c1.
What is the InChIKey of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(pyrazin-2-ylmethylamino)-4-(trifluoromethyl)-1H-pyrazole-5-thione?
The InChIKey is SKGDARGTMRUQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2F6N5S/c17-9-3-7(15(19,20)21)4-10(18)12(9)29-13(11(14(30)28-29)16(22,23)24)27-6-8-5-25-1-2-26-8/h1-5,27H,6H2,(H,28,30).
What are the key properties of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(pyrazin-2-ylmethylamino)-4-(trifluoromethyl)-1H-pyrazole-5-thione?
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(pyrazin-2-ylmethylamino)-4-(trifluoromethyl)-1H-pyrazole-5-thione has a molecular weight of 488.24 g/mol, XLogP of 6.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(pyrazin-2-ylmethylamino)-4-(trifluoromethyl)-1H-pyrazole-5-thione is sourced from PubChem (CID 174432797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).