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

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