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

C18H8Cl2F3N3O3S — CID 5135474

IUPAC1-[4-[5-(2,4-dichlorophenyl)furan-2-yl]-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc(-c3ccc(-c4ccc(Cl)cc4Cl)o3)cs2)c1C(F)(F)F
InChIInChI=1S/C18H8Cl2F3N3O3S/c19-8-1-2-9(11(20)5-8)13-3-4-14(29-13)12-7-30-17(25-12)26-15(18(21,22)23)10(6-24-26)16(27)28/h1-7H,(H,27,28)
InChIKeyPEFHFYXOZDRVBE-UHFFFAOYSA-N
MW474.25 g/mol
LogP6.28
Rot. Bonds4

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

1-[4-[5-(2,4-dichlorophenyl)furan-2-yl]-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 5135474) has the molecular formula C18H8Cl2F3N3O3S and a molecular weight of 474.25 g/mol. Its IUPAC name is 1-[4-[5-(2,4-dichlorophenyl)furan-2-yl]-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[5-(2,4-dichlorophenyl)furan-2-yl]-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID5135474
Molecular FormulaC18H8Cl2F3N3O3S
Molecular Weight474.25 g/mol
Exact Mass472.96
IUPAC Name1-[4-[5-(2,4-dichlorophenyl)furan-2-yl]-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc(-c3ccc(-c4ccc(Cl)cc4Cl)o3)cs2)c1C(F)(F)F
InChIInChI=1S/C18H8Cl2F3N3O3S/c19-8-1-2-9(11(20)5-8)13-3-4-14(29-13)12-7-30-17(25-12)26-15(18(21,22)23)10(6-24-26)16(27)28/h1-7H,(H,27,28)
InChIKeyPEFHFYXOZDRVBE-UHFFFAOYSA-N
XLogP6.28
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.25
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(2,4-dichlorophenyl)furan-2-yl]-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[4-[5-(2,4-dichlorophenyl)furan-2-yl]-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 5135474) is 1-[4-[5-(2,4-dichlorophenyl)furan-2-yl]-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-[5-(2,4-dichlorophenyl)furan-2-yl]-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[4-[5-(2,4-dichlorophenyl)furan-2-yl]-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2nc(-c3ccc(-c4ccc(Cl)cc4Cl)o3)cs2)c1C(F)(F)F.
What is the InChIKey of 1-[4-[5-(2,4-dichlorophenyl)furan-2-yl]-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is PEFHFYXOZDRVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8Cl2F3N3O3S/c19-8-1-2-9(11(20)5-8)13-3-4-14(29-13)12-7-30-17(25-12)26-15(18(21,22)23)10(6-24-26)16(27)28/h1-7H,(H,27,28).
What are the key properties of 1-[4-[5-(2,4-dichlorophenyl)furan-2-yl]-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[4-[5-(2,4-dichlorophenyl)furan-2-yl]-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 474.25 g/mol, XLogP of 6.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(2,4-dichlorophenyl)furan-2-yl]-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 5135474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).