5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile;4-(1H-benzimidazol-2-yl)-1,3-thiazole

C22H11Cl2F6N7OS2 — CID 88537212

IUPAC5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile;4-(1H-benzimidazol-2-yl)-1,3-thiazole
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(=O)C(F)(F)F.c1ccc2[nH]c(-c3cscn3)nc2c1
InChIInChI=1S/C12H4Cl2F6N4OS.C10H7N3S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20;1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-2H,22H2;1-6H,(H,12,13)
InChIKeyRXNCJISOHVZUMD-UHFFFAOYSA-N
MW638.41 g/mol
LogP6.97
Rot. Bonds3

About 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile;4-(1H-benzimidazol-2-yl)-1,3-thiazole

5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile;4-(1H-benzimidazol-2-yl)-1,3-thiazole (PubChem CID 88537212) has the molecular formula C22H11Cl2F6N7OS2 and a molecular weight of 638.41 g/mol. Its IUPAC name is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile;4-(1H-benzimidazol-2-yl)-1,3-thiazole.

Molecular Properties

Compound Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile;4-(1H-benzimidazol-2-yl)-1,3-thiazole
PubChem CID88537212
Molecular FormulaC22H11Cl2F6N7OS2
Molecular Weight638.41 g/mol
Exact Mass636.97
IUPAC Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile;4-(1H-benzimidazol-2-yl)-1,3-thiazole
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(=O)C(F)(F)F.c1ccc2[nH]c(-c3cscn3)nc2c1
InChIInChI=1S/C12H4Cl2F6N4OS.C10H7N3S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20;1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-2H,22H2;1-6H,(H,12,13)
InChIKeyRXNCJISOHVZUMD-UHFFFAOYSA-N
XLogP6.97
TPSA126.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.41
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile;4-(1H-benzimidazol-2-yl)-1,3-thiazole 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 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile;4-(1H-benzimidazol-2-yl)-1,3-thiazole?
The IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile;4-(1H-benzimidazol-2-yl)-1,3-thiazole (CID 88537212) is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile;4-(1H-benzimidazol-2-yl)-1,3-thiazole.
What is the SMILES notation for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile;4-(1H-benzimidazol-2-yl)-1,3-thiazole?
The canonical SMILES for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile;4-(1H-benzimidazol-2-yl)-1,3-thiazole is N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(=O)C(F)(F)F.c1ccc2[nH]c(-c3cscn3)nc2c1.
What is the InChIKey of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile;4-(1H-benzimidazol-2-yl)-1,3-thiazole?
The InChIKey is RXNCJISOHVZUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4Cl2F6N4OS.C10H7N3S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20;1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-2H,22H2;1-6H,(H,12,13).
What are the key properties of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile;4-(1H-benzimidazol-2-yl)-1,3-thiazole?
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile;4-(1H-benzimidazol-2-yl)-1,3-thiazole has a molecular weight of 638.41 g/mol, XLogP of 6.97, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile;4-(1H-benzimidazol-2-yl)-1,3-thiazole is sourced from PubChem (CID 88537212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).