1-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C14H6Cl2F3N3O2S — CID 1482612

IUPAC1-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)c1C(F)(F)F
InChIInChI=1S/C14H6Cl2F3N3O2S/c15-8-2-1-6(3-9(8)16)10-5-25-13(21-10)22-11(14(17,18)19)7(4-20-22)12(23)24/h1-5H,(H,23,24)
InChIKeyQLQOGFPNPZXVTP-UHFFFAOYSA-N
MW408.19 g/mol
LogP5.02
Rot. Bonds3

About 1-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 1482612) has the molecular formula C14H6Cl2F3N3O2S and a molecular weight of 408.19 g/mol. Its IUPAC name is 1-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID1482612
Molecular FormulaC14H6Cl2F3N3O2S
Molecular Weight408.19 g/mol
Exact Mass406.95
IUPAC Name1-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)c1C(F)(F)F
InChIInChI=1S/C14H6Cl2F3N3O2S/c15-8-2-1-6(3-9(8)16)10-5-25-13(21-10)22-11(14(17,18)19)7(4-20-22)12(23)24/h1-5H,(H,23,24)
InChIKeyQLQOGFPNPZXVTP-UHFFFAOYSA-N
XLogP5.02
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.19
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[5-(2,4-dichlorophenyl)furan-2-yl]-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 5135474
1-(4-thiophen-2-yl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 1474440
1-[4-[(3,4-dichlorophenoxy)methyl]-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 66939464
1-[2-(3,4-dichlorophenyl)pyrimidin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 42624074
ethyl 1-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 3837157
1-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-methylpyrazole-4-carboxylic acid
CID 10223944
4-(4-chlorophenyl)-2-[4-iodo-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole
CID 142939702
1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 3820790
1-(4,5-dichloro-2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 163322133
ethyl 1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 1482617
[2-[2-carboxy-4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]-4-(trifluoromethyl)phenyl]-dioxidoazanium
CID 163660714
1-[6-(2,4-dichlorophenyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 68872265

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 1482612) is 1-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)c1C(F)(F)F.
What is the InChIKey of 1-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is QLQOGFPNPZXVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Cl2F3N3O2S/c15-8-2-1-6(3-9(8)16)10-5-25-13(21-10)22-11(14(17,18)19)7(4-20-22)12(23)24/h1-5H,(H,23,24).
What are the key properties of 1-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 408.19 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 1482612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).