2-[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid

C11H8F2N2O3 — CID 125454463

IUPAC2-[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid
SMILESO=C(O)Cc1c[nH]n(-c2ccc(F)cc2F)c1=O
InChIInChI=1S/C11H8F2N2O3/c12-7-1-2-9(8(13)4-7)15-11(18)6(5-14-15)3-10(16)17/h1-2,4-5,14H,3H2,(H,16,17)
InChIKeyZTSKAERFQXRCRL-UHFFFAOYSA-N
MW254.19 g/mol
LogP1.07
Rot. Bonds3

About 2-[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid

2-[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid (PubChem CID 125454463) has the molecular formula C11H8F2N2O3 and a molecular weight of 254.19 g/mol. Its IUPAC name is 2-[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid
PubChem CID125454463
Molecular FormulaC11H8F2N2O3
Molecular Weight254.19 g/mol
Exact Mass254.05
IUPAC Name2-[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid
SMILESO=C(O)Cc1c[nH]n(-c2ccc(F)cc2F)c1=O
InChIInChI=1S/C11H8F2N2O3/c12-7-1-2-9(8(13)4-7)15-11(18)6(5-14-15)3-10(16)17/h1-2,4-5,14H,3H2,(H,16,17)
InChIKeyZTSKAERFQXRCRL-UHFFFAOYSA-N
XLogP1.07
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.19
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid (CID 125454463) is 2-[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid is O=C(O)Cc1c[nH]n(-c2ccc(F)cc2F)c1=O.
What is the InChIKey of 2-[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid?
The InChIKey is ZTSKAERFQXRCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N2O3/c12-7-1-2-9(8(13)4-7)15-11(18)6(5-14-15)3-10(16)17/h1-2,4-5,14H,3H2,(H,16,17).
What are the key properties of 2-[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid?
2-[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid has a molecular weight of 254.19 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid is sourced from PubChem (CID 125454463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).