1-(3-chloro-4-fluorophenyl)-5-[3-fluoro-5-(trifluoromethoxy)phenyl]pyrazole-3-carboxylic acid

C17H8ClF5N2O3 — CID 58277289

IUPAC1-(3-chloro-4-fluorophenyl)-5-[3-fluoro-5-(trifluoromethoxy)phenyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2cc(F)cc(OC(F)(F)F)c2)n(-c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C17H8ClF5N2O3/c18-12-6-10(1-2-13(12)20)25-15(7-14(24-25)16(26)27)8-3-9(19)5-11(4-8)28-17(21,22)23/h1-7H,(H,26,27)
InChIKeyLXQFVUOQDLNZET-UHFFFAOYSA-N
MW418.71 g/mol
LogP5.07
Rot. Bonds4

About 1-(3-chloro-4-fluorophenyl)-5-[3-fluoro-5-(trifluoromethoxy)phenyl]pyrazole-3-carboxylic acid

1-(3-chloro-4-fluorophenyl)-5-[3-fluoro-5-(trifluoromethoxy)phenyl]pyrazole-3-carboxylic acid (PubChem CID 58277289) has the molecular formula C17H8ClF5N2O3 and a molecular weight of 418.71 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-5-[3-fluoro-5-(trifluoromethoxy)phenyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-5-[3-fluoro-5-(trifluoromethoxy)phenyl]pyrazole-3-carboxylic acid
PubChem CID58277289
Molecular FormulaC17H8ClF5N2O3
Molecular Weight418.71 g/mol
Exact Mass418.01
IUPAC Name1-(3-chloro-4-fluorophenyl)-5-[3-fluoro-5-(trifluoromethoxy)phenyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2cc(F)cc(OC(F)(F)F)c2)n(-c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C17H8ClF5N2O3/c18-12-6-10(1-2-13(12)20)25-15(7-14(24-25)16(26)27)8-3-9(19)5-11(4-8)28-17(21,22)23/h1-7H,(H,26,27)
InChIKeyLXQFVUOQDLNZET-UHFFFAOYSA-N
XLogP5.07
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.71
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-5-[3-fluoro-5-(trifluoromethoxy)phenyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-5-[3-fluoro-5-(trifluoromethoxy)phenyl]pyrazole-3-carboxylic acid (CID 58277289) is 1-(3-chloro-4-fluorophenyl)-5-[3-fluoro-5-(trifluoromethoxy)phenyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-5-[3-fluoro-5-(trifluoromethoxy)phenyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-5-[3-fluoro-5-(trifluoromethoxy)phenyl]pyrazole-3-carboxylic acid is O=C(O)c1cc(-c2cc(F)cc(OC(F)(F)F)c2)n(-c2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-5-[3-fluoro-5-(trifluoromethoxy)phenyl]pyrazole-3-carboxylic acid?
The InChIKey is LXQFVUOQDLNZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8ClF5N2O3/c18-12-6-10(1-2-13(12)20)25-15(7-14(24-25)16(26)27)8-3-9(19)5-11(4-8)28-17(21,22)23/h1-7H,(H,26,27).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-5-[3-fluoro-5-(trifluoromethoxy)phenyl]pyrazole-3-carboxylic acid?
1-(3-chloro-4-fluorophenyl)-5-[3-fluoro-5-(trifluoromethoxy)phenyl]pyrazole-3-carboxylic acid has a molecular weight of 418.71 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-5-[3-fluoro-5-(trifluoromethoxy)phenyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 58277289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).