4-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxylic acid

C8H10F2N2O3 — CID 174850727

IUPAC4-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxylic acid
SMILESCCn1cc(OCC(F)F)c(C(=O)O)n1
InChIInChI=1S/C8H10F2N2O3/c1-2-12-3-5(15-4-6(9)10)7(11-12)8(13)14/h3,6H,2,4H2,1H3,(H,13,14)
InChIKeyQUHVLAPRMWRZBO-UHFFFAOYSA-N
MW220.17 g/mol
LogP1.25
Rot. Bonds5

About 4-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxylic acid

4-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxylic acid (PubChem CID 174850727) has the molecular formula C8H10F2N2O3 and a molecular weight of 220.17 g/mol. Its IUPAC name is 4-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxylic acid
PubChem CID174850727
Molecular FormulaC8H10F2N2O3
Molecular Weight220.17 g/mol
Exact Mass220.07
IUPAC Name4-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxylic acid
SMILESCCn1cc(OCC(F)F)c(C(=O)O)n1
InChIInChI=1S/C8H10F2N2O3/c1-2-12-3-5(15-4-6(9)10)7(11-12)8(13)14/h3,6H,2,4H2,1H3,(H,13,14)
InChIKeyQUHVLAPRMWRZBO-UHFFFAOYSA-N
XLogP1.25
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.17
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxylic acid?
The IUPAC name of 4-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxylic acid (CID 174850727) is 4-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxylic acid is CCn1cc(OCC(F)F)c(C(=O)O)n1.
What is the InChIKey of 4-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxylic acid?
The InChIKey is QUHVLAPRMWRZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2N2O3/c1-2-12-3-5(15-4-6(9)10)7(11-12)8(13)14/h3,6H,2,4H2,1H3,(H,13,14).
What are the key properties of 4-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxylic acid?
4-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxylic acid has a molecular weight of 220.17 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxylic acid is sourced from PubChem (CID 174850727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).