3-[2-(difluoromethoxy)phenyl]-1-ethylpyrazole-4-carboxylic acid

C13H12F2N2O3 — CID 61264924

IUPAC3-[2-(difluoromethoxy)phenyl]-1-ethylpyrazole-4-carboxylic acid
SMILESCCn1cc(C(=O)O)c(-c2ccccc2OC(F)F)n1
InChIInChI=1S/C13H12F2N2O3/c1-2-17-7-9(12(18)19)11(16-17)8-5-3-4-6-10(8)20-13(14)15/h3-7,13H,2H2,1H3,(H,18,19)
InChIKeyKASRMUZWCKUSGR-UHFFFAOYSA-N
MW282.25 g/mol
LogP2.87
Rot. Bonds5

About 3-[2-(difluoromethoxy)phenyl]-1-ethylpyrazole-4-carboxylic acid

3-[2-(difluoromethoxy)phenyl]-1-ethylpyrazole-4-carboxylic acid (PubChem CID 61264924) has the molecular formula C13H12F2N2O3 and a molecular weight of 282.25 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)phenyl]-1-ethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-(difluoromethoxy)phenyl]-1-ethylpyrazole-4-carboxylic acid
PubChem CID61264924
Molecular FormulaC13H12F2N2O3
Molecular Weight282.25 g/mol
Exact Mass282.08
IUPAC Name3-[2-(difluoromethoxy)phenyl]-1-ethylpyrazole-4-carboxylic acid
SMILESCCn1cc(C(=O)O)c(-c2ccccc2OC(F)F)n1
InChIInChI=1S/C13H12F2N2O3/c1-2-17-7-9(12(18)19)11(16-17)8-5-3-4-6-10(8)20-13(14)15/h3-7,13H,2H2,1H3,(H,18,19)
InChIKeyKASRMUZWCKUSGR-UHFFFAOYSA-N
XLogP2.87
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethoxy)phenyl]-1-ethylpyrazole-4-carboxylic acid?
The IUPAC name of 3-[2-(difluoromethoxy)phenyl]-1-ethylpyrazole-4-carboxylic acid (CID 61264924) is 3-[2-(difluoromethoxy)phenyl]-1-ethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 3-[2-(difluoromethoxy)phenyl]-1-ethylpyrazole-4-carboxylic acid?
The canonical SMILES for 3-[2-(difluoromethoxy)phenyl]-1-ethylpyrazole-4-carboxylic acid is CCn1cc(C(=O)O)c(-c2ccccc2OC(F)F)n1.
What is the InChIKey of 3-[2-(difluoromethoxy)phenyl]-1-ethylpyrazole-4-carboxylic acid?
The InChIKey is KASRMUZWCKUSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O3/c1-2-17-7-9(12(18)19)11(16-17)8-5-3-4-6-10(8)20-13(14)15/h3-7,13H,2H2,1H3,(H,18,19).
What are the key properties of 3-[2-(difluoromethoxy)phenyl]-1-ethylpyrazole-4-carboxylic acid?
3-[2-(difluoromethoxy)phenyl]-1-ethylpyrazole-4-carboxylic acid has a molecular weight of 282.25 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethoxy)phenyl]-1-ethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 61264924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).