5-chloro-1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid

C8H3ClF3N3O2S — CID 82880954

IUPAC5-chloro-1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1c(C(F)(F)F)nn(-c2nccs2)c1Cl
InChIInChI=1S/C8H3ClF3N3O2S/c9-5-3(6(16)17)4(8(10,11)12)14-15(5)7-13-1-2-18-7/h1-2H,(H,16,17)
InChIKeyKUAIFNQHDDFNSM-UHFFFAOYSA-N
MW297.65 g/mol
LogP2.70
Rot. Bonds2

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

5-chloro-1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 82880954) has the molecular formula C8H3ClF3N3O2S and a molecular weight of 297.65 g/mol. Its IUPAC name is 5-chloro-1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID82880954
Molecular FormulaC8H3ClF3N3O2S
Molecular Weight297.65 g/mol
Exact Mass296.96
IUPAC Name5-chloro-1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1c(C(F)(F)F)nn(-c2nccs2)c1Cl
InChIInChI=1S/C8H3ClF3N3O2S/c9-5-3(6(16)17)4(8(10,11)12)14-15(5)7-13-1-2-18-7/h1-2H,(H,16,17)
InChIKeyKUAIFNQHDDFNSM-UHFFFAOYSA-N
XLogP2.70
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.65
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 5-chloro-1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 82880954) is 5-chloro-1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-chloro-1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 5-chloro-1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid is O=C(O)c1c(C(F)(F)F)nn(-c2nccs2)c1Cl.
What is the InChIKey of 5-chloro-1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is KUAIFNQHDDFNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClF3N3O2S/c9-5-3(6(16)17)4(8(10,11)12)14-15(5)7-13-1-2-18-7/h1-2H,(H,16,17).
What are the key properties of 5-chloro-1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
5-chloro-1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 297.65 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 82880954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).