3-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid

C11H6F4N2O2 — CID 115003437

IUPAC3-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(C(F)(F)F)cc2F)n[nH]1
InChIInChI=1S/C11H6F4N2O2/c12-7-3-5(11(13,14)15)1-2-6(7)8-4-9(10(18)19)17-16-8/h1-4H,(H,16,17)(H,18,19)
InChIKeyPXNRNDQTMXOASW-UHFFFAOYSA-N
MW274.17 g/mol
LogP2.93
Rot. Bonds2

About 3-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid

3-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 115003437) has the molecular formula C11H6F4N2O2 and a molecular weight of 274.17 g/mol. Its IUPAC name is 3-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid
PubChem CID115003437
Molecular FormulaC11H6F4N2O2
Molecular Weight274.17 g/mol
Exact Mass274.04
IUPAC Name3-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(C(F)(F)F)cc2F)n[nH]1
InChIInChI=1S/C11H6F4N2O2/c12-7-3-5(11(13,14)15)1-2-6(7)8-4-9(10(18)19)17-16-8/h1-4H,(H,16,17)(H,18,19)
InChIKeyPXNRNDQTMXOASW-UHFFFAOYSA-N
XLogP2.93
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.17
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-chloro-2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 115111366
3-(2-carboxy-4-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 117378288
chloromethane;2-[2-fluoro-4-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid
CID 159313551
3-(4-carboxy-2,3-difluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 117423812
3-(2-chloro-4-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 64592198
3-(4-bromo-2,3,5-trifluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 115111378
3-(5-bromo-3-fluoro-2-hydroxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 136966410
3-(2-fluoro-3-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 83395825
3-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 115111374
3-(5-ethyl-2-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 117340012
3-[2-chloro-6-hydroxy-4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 136928612
5-[2-fluoro-4-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide
CID 169402175

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid (CID 115003437) is 3-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(-c2ccc(C(F)(F)F)cc2F)n[nH]1.
What is the InChIKey of 3-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is PXNRNDQTMXOASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F4N2O2/c12-7-3-5(11(13,14)15)1-2-6(7)8-4-9(10(18)19)17-16-8/h1-4H,(H,16,17)(H,18,19).
What are the key properties of 3-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid?
3-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 274.17 g/mol, XLogP of 2.93, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 115003437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).