5-(2,2-difluoroethoxy)-1-methylpyrazole-3-carboxylic acid

C7H8F2N2O3 — CID 130229500

IUPAC5-(2,2-difluoroethoxy)-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1OCC(F)F
InChIInChI=1S/C7H8F2N2O3/c1-11-6(14-3-5(8)9)2-4(10-11)7(12)13/h2,5H,3H2,1H3,(H,12,13)
InChIKeyXFFLLZUVOGSMBA-UHFFFAOYSA-N
MW206.15 g/mol
LogP0.76
Rot. Bonds4

About 5-(2,2-difluoroethoxy)-1-methylpyrazole-3-carboxylic acid

5-(2,2-difluoroethoxy)-1-methylpyrazole-3-carboxylic acid (PubChem CID 130229500) has the molecular formula C7H8F2N2O3 and a molecular weight of 206.15 g/mol. Its IUPAC name is 5-(2,2-difluoroethoxy)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2,2-difluoroethoxy)-1-methylpyrazole-3-carboxylic acid
PubChem CID130229500
Molecular FormulaC7H8F2N2O3
Molecular Weight206.15 g/mol
Exact Mass206.05
IUPAC Name5-(2,2-difluoroethoxy)-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1OCC(F)F
InChIInChI=1S/C7H8F2N2O3/c1-11-6(14-3-5(8)9)2-4(10-11)7(12)13/h2,5H,3H2,1H3,(H,12,13)
InChIKeyXFFLLZUVOGSMBA-UHFFFAOYSA-N
XLogP0.76
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.15
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-difluoroethoxy)-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(2,2-difluoroethoxy)-1-methylpyrazole-3-carboxylic acid (CID 130229500) is 5-(2,2-difluoroethoxy)-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(2,2-difluoroethoxy)-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(2,2-difluoroethoxy)-1-methylpyrazole-3-carboxylic acid is Cn1nc(C(=O)O)cc1OCC(F)F.
What is the InChIKey of 5-(2,2-difluoroethoxy)-1-methylpyrazole-3-carboxylic acid?
The InChIKey is XFFLLZUVOGSMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2N2O3/c1-11-6(14-3-5(8)9)2-4(10-11)7(12)13/h2,5H,3H2,1H3,(H,12,13).
What are the key properties of 5-(2,2-difluoroethoxy)-1-methylpyrazole-3-carboxylic acid?
5-(2,2-difluoroethoxy)-1-methylpyrazole-3-carboxylic acid has a molecular weight of 206.15 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-difluoroethoxy)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 130229500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).