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

C6H5F3N2O2 — CID 68850205

IUPAC5-(1,2-difluoroethyl)-4-fluoro-1H-pyrazole-3-carboxylic acid
SMILESO=C(O)c1n[nH]c(C(F)CF)c1F
InChIInChI=1S/C6H5F3N2O2/c7-1-2(8)4-3(9)5(6(12)13)11-10-4/h2H,1H2,(H,10,11)(H,12,13)
InChIKeyYXOBYNQAECAQGT-UHFFFAOYSA-N
MW194.11 g/mol
LogP1.23
Rot. Bonds3

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

5-(1,2-difluoroethyl)-4-fluoro-1H-pyrazole-3-carboxylic acid (PubChem CID 68850205) has the molecular formula C6H5F3N2O2 and a molecular weight of 194.11 g/mol. Its IUPAC name is 5-(1,2-difluoroethyl)-4-fluoro-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(1,2-difluoroethyl)-4-fluoro-1H-pyrazole-3-carboxylic acid
PubChem CID68850205
Molecular FormulaC6H5F3N2O2
Molecular Weight194.11 g/mol
Exact Mass194.03
IUPAC Name5-(1,2-difluoroethyl)-4-fluoro-1H-pyrazole-3-carboxylic acid
SMILESO=C(O)c1n[nH]c(C(F)CF)c1F
InChIInChI=1S/C6H5F3N2O2/c7-1-2(8)4-3(9)5(6(12)13)11-10-4/h2H,1H2,(H,10,11)(H,12,13)
InChIKeyYXOBYNQAECAQGT-UHFFFAOYSA-N
XLogP1.23
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.11
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(1,2-difluoroethyl)-4-fluoro-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 5-(1,2-difluoroethyl)-4-fluoro-1H-pyrazole-3-carboxylic acid (CID 68850205) is 5-(1,2-difluoroethyl)-4-fluoro-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(1,2-difluoroethyl)-4-fluoro-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 5-(1,2-difluoroethyl)-4-fluoro-1H-pyrazole-3-carboxylic acid is O=C(O)c1n[nH]c(C(F)CF)c1F.
What is the InChIKey of 5-(1,2-difluoroethyl)-4-fluoro-1H-pyrazole-3-carboxylic acid?
The InChIKey is YXOBYNQAECAQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O2/c7-1-2(8)4-3(9)5(6(12)13)11-10-4/h2H,1H2,(H,10,11)(H,12,13).
What are the key properties of 5-(1,2-difluoroethyl)-4-fluoro-1H-pyrazole-3-carboxylic acid?
5-(1,2-difluoroethyl)-4-fluoro-1H-pyrazole-3-carboxylic acid has a molecular weight of 194.11 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2-difluoroethyl)-4-fluoro-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 68850205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).