2-(2,4-difluorophenyl)-1-methyl-3-oxopyrazole-4-carboxylic acid

C11H8F2N2O3 — CID 58158587

IUPAC2-(2,4-difluorophenyl)-1-methyl-3-oxopyrazole-4-carboxylic acid
SMILESCn1cc(C(=O)O)c(=O)n1-c1ccc(F)cc1F
InChIInChI=1S/C11H8F2N2O3/c1-14-5-7(11(17)18)10(16)15(14)9-3-2-6(12)4-8(9)13/h2-5H,1H3,(H,17,18)
InChIKeyJJQAYBWKTGNRIR-UHFFFAOYSA-N
MW254.19 g/mol
LogP1.15
Rot. Bonds2

About 2-(2,4-difluorophenyl)-1-methyl-3-oxopyrazole-4-carboxylic acid

2-(2,4-difluorophenyl)-1-methyl-3-oxopyrazole-4-carboxylic acid (PubChem CID 58158587) has the molecular formula C11H8F2N2O3 and a molecular weight of 254.19 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-methyl-3-oxopyrazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-methyl-3-oxopyrazole-4-carboxylic acid
PubChem CID58158587
Molecular FormulaC11H8F2N2O3
Molecular Weight254.19 g/mol
Exact Mass254.05
IUPAC Name2-(2,4-difluorophenyl)-1-methyl-3-oxopyrazole-4-carboxylic acid
SMILESCn1cc(C(=O)O)c(=O)n1-c1ccc(F)cc1F
InChIInChI=1S/C11H8F2N2O3/c1-14-5-7(11(17)18)10(16)15(14)9-3-2-6(12)4-8(9)13/h2-5H,1H3,(H,17,18)
InChIKeyJJQAYBWKTGNRIR-UHFFFAOYSA-N
XLogP1.15
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.19
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-methyl-3-oxopyrazole-4-carboxylic acid?
The IUPAC name of 2-(2,4-difluorophenyl)-1-methyl-3-oxopyrazole-4-carboxylic acid (CID 58158587) is 2-(2,4-difluorophenyl)-1-methyl-3-oxopyrazole-4-carboxylic acid.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1-methyl-3-oxopyrazole-4-carboxylic acid?
The canonical SMILES for 2-(2,4-difluorophenyl)-1-methyl-3-oxopyrazole-4-carboxylic acid is Cn1cc(C(=O)O)c(=O)n1-c1ccc(F)cc1F.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-methyl-3-oxopyrazole-4-carboxylic acid?
The InChIKey is JJQAYBWKTGNRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N2O3/c1-14-5-7(11(17)18)10(16)15(14)9-3-2-6(12)4-8(9)13/h2-5H,1H3,(H,17,18).
What are the key properties of 2-(2,4-difluorophenyl)-1-methyl-3-oxopyrazole-4-carboxylic acid?
2-(2,4-difluorophenyl)-1-methyl-3-oxopyrazole-4-carboxylic acid has a molecular weight of 254.19 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1-methyl-3-oxopyrazole-4-carboxylic acid is sourced from PubChem (CID 58158587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).