5-(2,2-difluoroethoxy)-1,3-dimethylpyrazole-4-carboxylic acid

C8H10F2N2O3 — CID 82009669

IUPAC5-(2,2-difluoroethoxy)-1,3-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(C)c(OCC(F)F)c1C(=O)O
InChIInChI=1S/C8H10F2N2O3/c1-4-6(8(13)14)7(12(2)11-4)15-3-5(9)10/h5H,3H2,1-2H3,(H,13,14)
InChIKeyPBUAZCNDNAWXMA-UHFFFAOYSA-N
MW220.17 g/mol
LogP1.07
Rot. Bonds4

About 5-(2,2-difluoroethoxy)-1,3-dimethylpyrazole-4-carboxylic acid

5-(2,2-difluoroethoxy)-1,3-dimethylpyrazole-4-carboxylic acid (PubChem CID 82009669) has the molecular formula C8H10F2N2O3 and a molecular weight of 220.17 g/mol. Its IUPAC name is 5-(2,2-difluoroethoxy)-1,3-dimethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2,2-difluoroethoxy)-1,3-dimethylpyrazole-4-carboxylic acid
PubChem CID82009669
Molecular FormulaC8H10F2N2O3
Molecular Weight220.17 g/mol
Exact Mass220.07
IUPAC Name5-(2,2-difluoroethoxy)-1,3-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(C)c(OCC(F)F)c1C(=O)O
InChIInChI=1S/C8H10F2N2O3/c1-4-6(8(13)14)7(12(2)11-4)15-3-5(9)10/h5H,3H2,1-2H3,(H,13,14)
InChIKeyPBUAZCNDNAWXMA-UHFFFAOYSA-N
XLogP1.07
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.17
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2,2-difluoroethoxy)-1,3-dimethylpyrazole-4-carbothioamide
CID 82004264
5-[3-(2-methoxyethoxy)propoxy]-1,3-dimethylpyrazole-4-carboxylic acid
CID 103407005
5-but-3-yn-2-yloxy-1,3-dimethylpyrazole-4-carboxylic acid
CID 106795145
1,3-dimethyl-5-[(1-methyl-1,2,4-triazol-3-yl)oxy]pyrazole-4-carboxylic acid
CID 106598525
1,3-dimethyl-5-[2-(1-methylpyrrolidin-2-yl)ethoxy]pyrazole-4-carboxylic acid
CID 55243865
1,3-dimethyl-5-[(1-methylpiperidin-2-yl)methoxy]pyrazole-4-carboxylic acid
CID 65467124
5-(2,2-difluoroethoxy)-1-methylpyrazole-3-carboxylic acid
CID 130229500
1-(2,2-difluoroethyl)-3,5-dimethylpyrazole-4-carboxylic acid
CID 19622826
2,2-difluoroethyl 4-amino-1,3-dimethylpyrazole-5-carboxylate
CID 66125010
5-(2-iodophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid
CID 43479782
CID 11028273
CID 11028273
5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid
CID 61000631

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-difluoroethoxy)-1,3-dimethylpyrazole-4-carboxylic acid?
The IUPAC name of 5-(2,2-difluoroethoxy)-1,3-dimethylpyrazole-4-carboxylic acid (CID 82009669) is 5-(2,2-difluoroethoxy)-1,3-dimethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(2,2-difluoroethoxy)-1,3-dimethylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-(2,2-difluoroethoxy)-1,3-dimethylpyrazole-4-carboxylic acid is Cc1nn(C)c(OCC(F)F)c1C(=O)O.
What is the InChIKey of 5-(2,2-difluoroethoxy)-1,3-dimethylpyrazole-4-carboxylic acid?
The InChIKey is PBUAZCNDNAWXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2N2O3/c1-4-6(8(13)14)7(12(2)11-4)15-3-5(9)10/h5H,3H2,1-2H3,(H,13,14).
What are the key properties of 5-(2,2-difluoroethoxy)-1,3-dimethylpyrazole-4-carboxylic acid?
5-(2,2-difluoroethoxy)-1,3-dimethylpyrazole-4-carboxylic acid has a molecular weight of 220.17 g/mol, XLogP of 1.07, 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)-1,3-dimethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 82009669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).