1-(1,1-difluoroethyl)-4-fluoropyrazole-5-carboxylic acid

C6H5F3N2O2 — CID 150168793

IUPAC1-(1,1-difluoroethyl)-4-fluoropyrazole-5-carboxylic acid
SMILESCC(F)(F)n1ncc(F)c1C(=O)O
InChIInChI=1S/C6H5F3N2O2/c1-6(8,9)11-4(5(12)13)3(7)2-10-11/h2H,1H3,(H,12,13)
InChIKeyFIZDSKVZGNDJPA-UHFFFAOYSA-N
MW194.11 g/mol
LogP1.29
Rot. Bonds2

About 1-(1,1-difluoroethyl)-4-fluoropyrazole-5-carboxylic acid

1-(1,1-difluoroethyl)-4-fluoropyrazole-5-carboxylic acid (PubChem CID 150168793) has the molecular formula C6H5F3N2O2 and a molecular weight of 194.11 g/mol. Its IUPAC name is 1-(1,1-difluoroethyl)-4-fluoropyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(1,1-difluoroethyl)-4-fluoropyrazole-5-carboxylic acid
PubChem CID150168793
Molecular FormulaC6H5F3N2O2
Molecular Weight194.11 g/mol
Exact Mass194.03
IUPAC Name1-(1,1-difluoroethyl)-4-fluoropyrazole-5-carboxylic acid
SMILESCC(F)(F)n1ncc(F)c1C(=O)O
InChIInChI=1S/C6H5F3N2O2/c1-6(8,9)11-4(5(12)13)3(7)2-10-11/h2H,1H3,(H,12,13)
InChIKeyFIZDSKVZGNDJPA-UHFFFAOYSA-N
XLogP1.29
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.11
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-1-propan-2-ylpyrazole-5-carboxylic acid
CID 58356341
1-(1,1-difluoroethyl)-4,5-dimethylpyrazole
CID 176710911
1-(1-hydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 58972822
tert-butyl 4-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate
CID 167321561
3-fluoro-7-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 59462406
1-tert-butyl-4-fluoro-5-methoxypyrazole
CID 146376902
1-(2,2-difluoropropyl)pyrazole-4-carboxylic acid
CID 84662382
4-chloro-1-(2-fluorophenyl)pyrazole-5-carboxylic acid
CID 83868932
2,2,2-triethoxy-1-[4-fluoro-1-[(1R)-1-phenylethyl]pyrazol-5-yl]ethanone
CID 167321200
1-methylpyrazole-4,5-dicarboxylic acid
CID 19623309
1-methyl-4-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid
CID 105423901
1-ethyl-4-(4-fluoro-3-methylphenyl)pyrazole-5-carboxylic acid
CID 122568449

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-difluoroethyl)-4-fluoropyrazole-5-carboxylic acid?
The IUPAC name of 1-(1,1-difluoroethyl)-4-fluoropyrazole-5-carboxylic acid (CID 150168793) is 1-(1,1-difluoroethyl)-4-fluoropyrazole-5-carboxylic acid.
What is the SMILES notation for 1-(1,1-difluoroethyl)-4-fluoropyrazole-5-carboxylic acid?
The canonical SMILES for 1-(1,1-difluoroethyl)-4-fluoropyrazole-5-carboxylic acid is CC(F)(F)n1ncc(F)c1C(=O)O.
What is the InChIKey of 1-(1,1-difluoroethyl)-4-fluoropyrazole-5-carboxylic acid?
The InChIKey is FIZDSKVZGNDJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O2/c1-6(8,9)11-4(5(12)13)3(7)2-10-11/h2H,1H3,(H,12,13).
What are the key properties of 1-(1,1-difluoroethyl)-4-fluoropyrazole-5-carboxylic acid?
1-(1,1-difluoroethyl)-4-fluoropyrazole-5-carboxylic acid has a molecular weight of 194.11 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-difluoroethyl)-4-fluoropyrazole-5-carboxylic acid is sourced from PubChem (CID 150168793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).