4-fluoro-5-(2-fluoroethyl)-1H-pyrazole-3-carboxylic acid

C6H6F2N2O2 — CID 68850777

IUPAC4-fluoro-5-(2-fluoroethyl)-1H-pyrazole-3-carboxylic acid
SMILESO=C(O)c1n[nH]c(CCF)c1F
InChIInChI=1S/C6H6F2N2O2/c7-2-1-3-4(8)5(6(11)12)10-9-3/h1-2H2,(H,9,10)(H,11,12)
InChIKeyZJJPFMFRYJJOGU-UHFFFAOYSA-N
MW176.12 g/mol
LogP0.76
Rot. Bonds3

About 4-fluoro-5-(2-fluoroethyl)-1H-pyrazole-3-carboxylic acid

4-fluoro-5-(2-fluoroethyl)-1H-pyrazole-3-carboxylic acid (PubChem CID 68850777) has the molecular formula C6H6F2N2O2 and a molecular weight of 176.12 g/mol. Its IUPAC name is 4-fluoro-5-(2-fluoroethyl)-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-5-(2-fluoroethyl)-1H-pyrazole-3-carboxylic acid
PubChem CID68850777
Molecular FormulaC6H6F2N2O2
Molecular Weight176.12 g/mol
Exact Mass176.04
IUPAC Name4-fluoro-5-(2-fluoroethyl)-1H-pyrazole-3-carboxylic acid
SMILESO=C(O)c1n[nH]c(CCF)c1F
InChIInChI=1S/C6H6F2N2O2/c7-2-1-3-4(8)5(6(11)12)10-9-3/h1-2H2,(H,9,10)(H,11,12)
InChIKeyZJJPFMFRYJJOGU-UHFFFAOYSA-N
XLogP0.76
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.12
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-(2-fluoroethyl)-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 4-fluoro-5-(2-fluoroethyl)-1H-pyrazole-3-carboxylic acid (CID 68850777) is 4-fluoro-5-(2-fluoroethyl)-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-fluoro-5-(2-fluoroethyl)-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 4-fluoro-5-(2-fluoroethyl)-1H-pyrazole-3-carboxylic acid is O=C(O)c1n[nH]c(CCF)c1F.
What is the InChIKey of 4-fluoro-5-(2-fluoroethyl)-1H-pyrazole-3-carboxylic acid?
The InChIKey is ZJJPFMFRYJJOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F2N2O2/c7-2-1-3-4(8)5(6(11)12)10-9-3/h1-2H2,(H,9,10)(H,11,12).
What are the key properties of 4-fluoro-5-(2-fluoroethyl)-1H-pyrazole-3-carboxylic acid?
4-fluoro-5-(2-fluoroethyl)-1H-pyrazole-3-carboxylic acid has a molecular weight of 176.12 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-(2-fluoroethyl)-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 68850777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).