1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate

C11H5F4N2O2- — CID 154461777

IUPAC1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESO=C([O-])c1cn(-c2ccc(F)cc2)nc1C(F)(F)F
InChIInChI=1S/C11H6F4N2O2/c12-6-1-3-7(4-2-6)17-5-8(10(18)19)9(16-17)11(13,14)15/h1-5H,(H,18,19)/p-1
InChIKeyBNGSGWFULJJAJG-UHFFFAOYSA-M
MW273.17 g/mol
LogP1.39
Rot. Bonds2

About 1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate

1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 154461777) has the molecular formula C11H5F4N2O2- and a molecular weight of 273.17 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID154461777
Molecular FormulaC11H5F4N2O2-
Molecular Weight273.17 g/mol
Exact Mass273.03
IUPAC Name1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESO=C([O-])c1cn(-c2ccc(F)cc2)nc1C(F)(F)F
InChIInChI=1S/C11H6F4N2O2/c12-6-1-3-7(4-2-6)17-5-8(10(18)19)9(16-17)11(13,14)15/h1-5H,(H,18,19)/p-1
InChIKeyBNGSGWFULJJAJG-UHFFFAOYSA-M
XLogP1.39
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 71131088
1-(4-fluorophenyl)-3-phenylpyrazole-4-carboxylic acid
CID 43217709
[3-benzoyl-1-(4-fluorophenyl)pyrazol-4-yl]-phenylmethanone
CID 175118689
1-[4-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanone
CID 158783845
3-tert-butyl-1-(4-fluorophenyl)pyrazole-4-carbaldehyde
CID 43141233
1-(3-cyano-1H-indol-5-yl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 141291245
1-phenyl-3-(1,2,2,2-tetrafluoro-1-hydroxyethyl)pyrazole-4-carboxylic acid
CID 122691854
3-amino-2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoic acid
CID 69097813
1-(4-fluorophenyl)tetrazole
CID 825628
4-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]aniline
CID 132586087
3-(4-fluorophenyl)-1-pyridin-4-ylpyrazole-4-carboxylic acid
CID 43543095
2,6-dimethyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperazine-1-carboxamide
CID 66693610

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of 1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate (CID 154461777) is 1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for 1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate is O=C([O-])c1cn(-c2ccc(F)cc2)nc1C(F)(F)F.
What is the InChIKey of 1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is BNGSGWFULJJAJG-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H6F4N2O2/c12-6-1-3-7(4-2-6)17-5-8(10(18)19)9(16-17)11(13,14)15/h1-5H,(H,18,19)/p-1.
What are the key properties of 1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate?
1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 273.17 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 154461777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).