5-(2,3-difluoro-6-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid

C11H8F2N2O3 — CID 136942335

IUPAC5-(2,3-difluoro-6-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1c(O)ccc(F)c1F
InChIInChI=1S/C11H8F2N2O3/c1-15-7(4-6(14-15)11(17)18)9-8(16)3-2-5(12)10(9)13/h2-4,16H,1H3,(H,17,18)
InChIKeyDFKUITKXOQTYMZ-UHFFFAOYSA-N
MW254.19 g/mol
LogP1.77
Rot. Bonds2

About 5-(2,3-difluoro-6-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid

5-(2,3-difluoro-6-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid (PubChem CID 136942335) has the molecular formula C11H8F2N2O3 and a molecular weight of 254.19 g/mol. Its IUPAC name is 5-(2,3-difluoro-6-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2,3-difluoro-6-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
PubChem CID136942335
Molecular FormulaC11H8F2N2O3
Molecular Weight254.19 g/mol
Exact Mass254.05
IUPAC Name5-(2,3-difluoro-6-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1c(O)ccc(F)c1F
InChIInChI=1S/C11H8F2N2O3/c1-15-7(4-6(14-15)11(17)18)9-8(16)3-2-5(12)10(9)13/h2-4,16H,1H3,(H,17,18)
InChIKeyDFKUITKXOQTYMZ-UHFFFAOYSA-N
XLogP1.77
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.19
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-difluoro-6-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(2,3-difluoro-6-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid (CID 136942335) is 5-(2,3-difluoro-6-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(2,3-difluoro-6-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(2,3-difluoro-6-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid is Cn1nc(C(=O)O)cc1-c1c(O)ccc(F)c1F.
What is the InChIKey of 5-(2,3-difluoro-6-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid?
The InChIKey is DFKUITKXOQTYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N2O3/c1-15-7(4-6(14-15)11(17)18)9-8(16)3-2-5(12)10(9)13/h2-4,16H,1H3,(H,17,18).
What are the key properties of 5-(2,3-difluoro-6-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid?
5-(2,3-difluoro-6-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid has a molecular weight of 254.19 g/mol, XLogP of 1.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-difluoro-6-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 136942335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).