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

C7H8F2N2O3 — CID 169141701

IUPAC3-(2,2-difluoroethoxy)-1-methylpyrazole-5-carboxylic acid
SMILESCn1nc(OCC(F)F)cc1C(=O)O
InChIInChI=1S/C7H8F2N2O3/c1-11-4(7(12)13)2-6(10-11)14-3-5(8)9/h2,5H,3H2,1H3,(H,12,13)
InChIKeyKKCFCHLLBWWGIT-UHFFFAOYSA-N
MW206.15 g/mol
LogP0.76
Rot. Bonds4

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

3-(2,2-difluoroethoxy)-1-methylpyrazole-5-carboxylic acid (PubChem CID 169141701) has the molecular formula C7H8F2N2O3 and a molecular weight of 206.15 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-1-methylpyrazole-5-carboxylic acid
PubChem CID169141701
Molecular FormulaC7H8F2N2O3
Molecular Weight206.15 g/mol
Exact Mass206.05
IUPAC Name3-(2,2-difluoroethoxy)-1-methylpyrazole-5-carboxylic acid
SMILESCn1nc(OCC(F)F)cc1C(=O)O
InChIInChI=1S/C7H8F2N2O3/c1-11-4(7(12)13)2-6(10-11)14-3-5(8)9/h2,5H,3H2,1H3,(H,12,13)
InChIKeyKKCFCHLLBWWGIT-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 3-(2,2-difluoroethoxy)-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 3-(2,2-difluoroethoxy)-1-methylpyrazole-5-carboxylic acid (CID 169141701) is 3-(2,2-difluoroethoxy)-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-(2,2-difluoroethoxy)-1-methylpyrazole-5-carboxylic acid is Cn1nc(OCC(F)F)cc1C(=O)O.
What is the InChIKey of 3-(2,2-difluoroethoxy)-1-methylpyrazole-5-carboxylic acid?
The InChIKey is KKCFCHLLBWWGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2N2O3/c1-11-4(7(12)13)2-6(10-11)14-3-5(8)9/h2,5H,3H2,1H3,(H,12,13).
What are the key properties of 3-(2,2-difluoroethoxy)-1-methylpyrazole-5-carboxylic acid?
3-(2,2-difluoroethoxy)-1-methylpyrazole-5-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 3-(2,2-difluoroethoxy)-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 169141701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).