4-(4-chlorophenyl)-2-[4-iodo-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole

C13H6ClF3IN3S — CID 142939702

IUPAC4-(4-chlorophenyl)-2-[4-iodo-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole
SMILESFC(F)(F)c1c(I)cnn1-c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C13H6ClF3IN3S/c14-8-3-1-7(2-4-8)10-6-22-12(20-10)21-11(13(15,16)17)9(18)5-19-21/h1-6H
InChIKeyNCMUVKQDGXSDMD-UHFFFAOYSA-N
MW455.63 g/mol
LogP5.27
Rot. Bonds2

About 4-(4-chlorophenyl)-2-[4-iodo-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole

4-(4-chlorophenyl)-2-[4-iodo-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole (PubChem CID 142939702) has the molecular formula C13H6ClF3IN3S and a molecular weight of 455.63 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-[4-iodo-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-[4-iodo-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole
PubChem CID142939702
Molecular FormulaC13H6ClF3IN3S
Molecular Weight455.63 g/mol
Exact Mass454.90
IUPAC Name4-(4-chlorophenyl)-2-[4-iodo-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole
SMILESFC(F)(F)c1c(I)cnn1-c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C13H6ClF3IN3S/c14-8-3-1-7(2-4-8)10-6-22-12(20-10)21-11(13(15,16)17)9(18)5-19-21/h1-6H
InChIKeyNCMUVKQDGXSDMD-UHFFFAOYSA-N
XLogP5.27
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.63
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 1482612
1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 3820790
4-(4-chlorophenyl)-2-[5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]-1,3-thiazole
CID 17038991
ethyl 1-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 3837157
1-[4-[5-(2,4-dichlorophenyl)furan-2-yl]-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 5135474
N-[3-(4-chlorophenyl)-1-(4-phenyl-1,3-thiazol-2-yl)pyrazol-5-yl]-2,2,2-trifluoroacetamide
CID 17038226
1-(4-chlorophenyl)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46827946
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]thiomorpholine-3,5-dione
CID 1489710
1-(4-thiophen-2-yl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 1474440
1-(4-chlorophenyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 52681875
2-[5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-4-(4-chlorophenyl)-1,3-thiazole
CID 2820993
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1,1-dioxo-1,4-thiazinane-3,5-dione
CID 76685244

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-[4-iodo-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole?
The IUPAC name of 4-(4-chlorophenyl)-2-[4-iodo-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole (CID 142939702) is 4-(4-chlorophenyl)-2-[4-iodo-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole.
What is the SMILES notation for 4-(4-chlorophenyl)-2-[4-iodo-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole?
The canonical SMILES for 4-(4-chlorophenyl)-2-[4-iodo-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole is FC(F)(F)c1c(I)cnn1-c1nc(-c2ccc(Cl)cc2)cs1.
What is the InChIKey of 4-(4-chlorophenyl)-2-[4-iodo-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole?
The InChIKey is NCMUVKQDGXSDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClF3IN3S/c14-8-3-1-7(2-4-8)10-6-22-12(20-10)21-11(13(15,16)17)9(18)5-19-21/h1-6H.
What are the key properties of 4-(4-chlorophenyl)-2-[4-iodo-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole?
4-(4-chlorophenyl)-2-[4-iodo-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole has a molecular weight of 455.63 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-[4-iodo-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole is sourced from PubChem (CID 142939702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).