5-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid

C11H6ClF3N2O2 — CID 55136857

IUPAC5-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1cc(Cl)ccc1-n1ccc(C(F)(F)F)n1
InChIInChI=1S/C11H6ClF3N2O2/c12-6-1-2-8(7(5-6)10(18)19)17-4-3-9(16-17)11(13,14)15/h1-5H,(H,18,19)
InChIKeyBCNMYSUOIROFIJ-UHFFFAOYSA-N
MW290.63 g/mol
LogP3.24
Rot. Bonds2

About 5-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid

5-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid (PubChem CID 55136857) has the molecular formula C11H6ClF3N2O2 and a molecular weight of 290.63 g/mol. Its IUPAC name is 5-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
PubChem CID55136857
Molecular FormulaC11H6ClF3N2O2
Molecular Weight290.63 g/mol
Exact Mass290.01
IUPAC Name5-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1cc(Cl)ccc1-n1ccc(C(F)(F)F)n1
InChIInChI=1S/C11H6ClF3N2O2/c12-6-1-2-8(7(5-6)10(18)19)17-4-3-9(16-17)11(13,14)15/h1-5H,(H,18,19)
InChIKeyBCNMYSUOIROFIJ-UHFFFAOYSA-N
XLogP3.24
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.63
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(trifluoromethyl)pyrazol-1-yl]pyridine-4-carboxylic acid
CID 113269776
3-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
CID 62120446
1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazole
CID 54050324
N-[[5-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]cyclopropanamine
CID 114854449
2-[3-(trifluoromethyl)pyrazol-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
CID 62702724
7-chloro-2-(trifluoromethyl)quinoline-4-carboxylic acid
CID 71385990
2-(azetidin-1-yl)-5-chlorobenzoic acid
CID 127018592
5-chloro-2-(4,5-dimethylimidazol-1-yl)benzoic acid
CID 62352145
5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-propan-2-yloxypyridine-3-carboxylic acid
CID 59354392
bismuth tris(2-carboxy-4-chlorophenolate)
CID 54734267
N-(4-chloro-2-fluorophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 26696400
1-[2-fluoro-5-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid
CID 55181812

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The IUPAC name of 5-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid (CID 55136857) is 5-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 5-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The canonical SMILES for 5-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid is O=C(O)c1cc(Cl)ccc1-n1ccc(C(F)(F)F)n1.
What is the InChIKey of 5-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The InChIKey is BCNMYSUOIROFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClF3N2O2/c12-6-1-2-8(7(5-6)10(18)19)17-4-3-9(16-17)11(13,14)15/h1-5H,(H,18,19).
What are the key properties of 5-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
5-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid has a molecular weight of 290.63 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 55136857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).