3-[3-chloro-5-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid

C11H6ClF3N2O2 — CID 115111367

IUPAC3-[3-chloro-5-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2cc(Cl)cc(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C11H6ClF3N2O2/c12-7-2-5(1-6(3-7)11(13,14)15)8-4-9(10(18)19)17-16-8/h1-4H,(H,16,17)(H,18,19)
InChIKeyXUBXABOPMVDHFZ-UHFFFAOYSA-N
MW290.63 g/mol
LogP3.45
Rot. Bonds2

About 3-[3-chloro-5-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid

3-[3-chloro-5-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 115111367) has the molecular formula C11H6ClF3N2O2 and a molecular weight of 290.63 g/mol. Its IUPAC name is 3-[3-chloro-5-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[3-chloro-5-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid
PubChem CID115111367
Molecular FormulaC11H6ClF3N2O2
Molecular Weight290.63 g/mol
Exact Mass290.01
IUPAC Name3-[3-chloro-5-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2cc(Cl)cc(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C11H6ClF3N2O2/c12-7-2-5(1-6(3-7)11(13,14)15)8-4-9(10(18)19)17-16-8/h1-4H,(H,16,17)(H,18,19)
InChIKeyXUBXABOPMVDHFZ-UHFFFAOYSA-N
XLogP3.45
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.63
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-5-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[3-chloro-5-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid (CID 115111367) is 3-[3-chloro-5-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[3-chloro-5-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[3-chloro-5-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(-c2cc(Cl)cc(C(F)(F)F)c2)n[nH]1.
What is the InChIKey of 3-[3-chloro-5-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is XUBXABOPMVDHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClF3N2O2/c12-7-2-5(1-6(3-7)11(13,14)15)8-4-9(10(18)19)17-16-8/h1-4H,(H,16,17)(H,18,19).
What are the key properties of 3-[3-chloro-5-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid?
3-[3-chloro-5-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 290.63 g/mol, XLogP of 3.45, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-5-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 115111367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).