3-(2,2-difluoroethoxymethyl)-1-methylpyrazole-4-carboxylic acid

C8H10F2N2O3 — CID 131537478

IUPAC3-(2,2-difluoroethoxymethyl)-1-methylpyrazole-4-carboxylic acid
SMILESCn1cc(C(=O)O)c(COCC(F)F)n1
InChIInChI=1S/C8H10F2N2O3/c1-12-2-5(8(13)14)6(11-12)3-15-4-7(9)10/h2,7H,3-4H2,1H3,(H,13,14)
InChIKeyQOCOQJMTWDBFTN-UHFFFAOYSA-N
MW220.17 g/mol
LogP0.90
Rot. Bonds5

About 3-(2,2-difluoroethoxymethyl)-1-methylpyrazole-4-carboxylic acid

3-(2,2-difluoroethoxymethyl)-1-methylpyrazole-4-carboxylic acid (PubChem CID 131537478) has the molecular formula C8H10F2N2O3 and a molecular weight of 220.17 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxymethyl)-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(2,2-difluoroethoxymethyl)-1-methylpyrazole-4-carboxylic acid
PubChem CID131537478
Molecular FormulaC8H10F2N2O3
Molecular Weight220.17 g/mol
Exact Mass220.07
IUPAC Name3-(2,2-difluoroethoxymethyl)-1-methylpyrazole-4-carboxylic acid
SMILESCn1cc(C(=O)O)c(COCC(F)F)n1
InChIInChI=1S/C8H10F2N2O3/c1-12-2-5(8(13)14)6(11-12)3-15-4-7(9)10/h2,7H,3-4H2,1H3,(H,13,14)
InChIKeyQOCOQJMTWDBFTN-UHFFFAOYSA-N
XLogP0.90
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 ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxymethyl)-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 3-(2,2-difluoroethoxymethyl)-1-methylpyrazole-4-carboxylic acid (CID 131537478) is 3-(2,2-difluoroethoxymethyl)-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 3-(2,2-difluoroethoxymethyl)-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 3-(2,2-difluoroethoxymethyl)-1-methylpyrazole-4-carboxylic acid is Cn1cc(C(=O)O)c(COCC(F)F)n1.
What is the InChIKey of 3-(2,2-difluoroethoxymethyl)-1-methylpyrazole-4-carboxylic acid?
The InChIKey is QOCOQJMTWDBFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2N2O3/c1-12-2-5(8(13)14)6(11-12)3-15-4-7(9)10/h2,7H,3-4H2,1H3,(H,13,14).
What are the key properties of 3-(2,2-difluoroethoxymethyl)-1-methylpyrazole-4-carboxylic acid?
3-(2,2-difluoroethoxymethyl)-1-methylpyrazole-4-carboxylic acid has a molecular weight of 220.17 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxymethyl)-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 131537478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).