1-[3-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid

C11H6F4N2O2 — CID 144880427

IUPAC1-[3-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(-c2ccc(C(F)(F)F)c(F)c2)n1
InChIInChI=1S/C11H6F4N2O2/c12-8-5-6(1-2-7(8)11(13,14)15)17-4-3-9(16-17)10(18)19/h1-5H,(H,18,19)
InChIKeyIIUOVVSDZIIFHY-UHFFFAOYSA-N
MW274.17 g/mol
LogP2.73
Rot. Bonds2

About 1-[3-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid

1-[3-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid (PubChem CID 144880427) has the molecular formula C11H6F4N2O2 and a molecular weight of 274.17 g/mol. Its IUPAC name is 1-[3-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid
PubChem CID144880427
Molecular FormulaC11H6F4N2O2
Molecular Weight274.17 g/mol
Exact Mass274.04
IUPAC Name1-[3-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(-c2ccc(C(F)(F)F)c(F)c2)n1
InChIInChI=1S/C11H6F4N2O2/c12-8-5-6(1-2-7(8)11(13,14)15)17-4-3-9(16-17)10(18)19/h1-5H,(H,18,19)
InChIKeyIIUOVVSDZIIFHY-UHFFFAOYSA-N
XLogP2.73
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.17
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylic acid
CID 62812162
1-[2-fluoro-5-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid
CID 55181812
1-(4-formylphenyl)pyrazole-3-carboxylic acid
CID 165460673
1-(3-iodophenyl)pyrazole-3-carboxylic acid
CID 28977651
1-(2,5-difluorophenyl)pyrazole-3-carboxylic acid
CID 43363474
ethane;1-phenylpyrazole-3-carboxylic acid
CID 177006873
1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carboxylic acid
CID 118209238
1-(3,4-difluorophenyl)-4-oxopyridazine-3-carboxylic acid
CID 51042763
1-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid
CID 19621514
1-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid
CID 19621518
1-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-N-methylpyrazole-3-carboxamide
CID 64781324
1-[4-cyano-3-(trifluoromethyl)phenyl]-N-methylpyrazole-3-carboxamide
CID 64782095

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[3-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid (CID 144880427) is 1-[3-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[3-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[3-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid is O=C(O)c1ccn(-c2ccc(C(F)(F)F)c(F)c2)n1.
What is the InChIKey of 1-[3-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid?
The InChIKey is IIUOVVSDZIIFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F4N2O2/c12-8-5-6(1-2-7(8)11(13,14)15)17-4-3-9(16-17)10(18)19/h1-5H,(H,18,19).
What are the key properties of 1-[3-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid?
1-[3-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid has a molecular weight of 274.17 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 144880427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).