2-(2,4-difluorophenyl)-4-(2-hydroxyethyl)-5-methyl-4H-pyrazol-3-one

C12H12F2N2O2 — CID 116817689

IUPAC2-(2,4-difluorophenyl)-4-(2-hydroxyethyl)-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc(F)cc2F)C(=O)C1CCO
InChIInChI=1S/C12H12F2N2O2/c1-7-9(4-5-17)12(18)16(15-7)11-3-2-8(13)6-10(11)14/h2-3,6,9,17H,4-5H2,1H3
InChIKeyIVZNQTLRZFUXMV-UHFFFAOYSA-N
MW254.24 g/mol
LogP1.69
Rot. Bonds3

About 2-(2,4-difluorophenyl)-4-(2-hydroxyethyl)-5-methyl-4H-pyrazol-3-one

2-(2,4-difluorophenyl)-4-(2-hydroxyethyl)-5-methyl-4H-pyrazol-3-one (PubChem CID 116817689) has the molecular formula C12H12F2N2O2 and a molecular weight of 254.24 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-4-(2-hydroxyethyl)-5-methyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-4-(2-hydroxyethyl)-5-methyl-4H-pyrazol-3-one
PubChem CID116817689
Molecular FormulaC12H12F2N2O2
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Name2-(2,4-difluorophenyl)-4-(2-hydroxyethyl)-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc(F)cc2F)C(=O)C1CCO
InChIInChI=1S/C12H12F2N2O2/c1-7-9(4-5-17)12(18)16(15-7)11-3-2-8(13)6-10(11)14/h2-3,6,9,17H,4-5H2,1H3
InChIKeyIVZNQTLRZFUXMV-UHFFFAOYSA-N
XLogP1.69
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-4-(2-hydroxyethyl)-5-methyl-4H-pyrazol-3-one?
The IUPAC name of 2-(2,4-difluorophenyl)-4-(2-hydroxyethyl)-5-methyl-4H-pyrazol-3-one (CID 116817689) is 2-(2,4-difluorophenyl)-4-(2-hydroxyethyl)-5-methyl-4H-pyrazol-3-one.
What is the SMILES notation for 2-(2,4-difluorophenyl)-4-(2-hydroxyethyl)-5-methyl-4H-pyrazol-3-one?
The canonical SMILES for 2-(2,4-difluorophenyl)-4-(2-hydroxyethyl)-5-methyl-4H-pyrazol-3-one is CC1=NN(c2ccc(F)cc2F)C(=O)C1CCO.
What is the InChIKey of 2-(2,4-difluorophenyl)-4-(2-hydroxyethyl)-5-methyl-4H-pyrazol-3-one?
The InChIKey is IVZNQTLRZFUXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O2/c1-7-9(4-5-17)12(18)16(15-7)11-3-2-8(13)6-10(11)14/h2-3,6,9,17H,4-5H2,1H3.
What are the key properties of 2-(2,4-difluorophenyl)-4-(2-hydroxyethyl)-5-methyl-4H-pyrazol-3-one?
2-(2,4-difluorophenyl)-4-(2-hydroxyethyl)-5-methyl-4H-pyrazol-3-one has a molecular weight of 254.24 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-4-(2-hydroxyethyl)-5-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 116817689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).