2-(3-chloro-4-fluorophenyl)-5-methyl-4H-pyrazol-3-one

C10H8ClFN2O — CID 806581

IUPAC2-(3-chloro-4-fluorophenyl)-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc(F)c(Cl)c2)C(=O)C1
InChIInChI=1S/C10H8ClFN2O/c1-6-4-10(15)14(13-6)7-2-3-9(12)8(11)5-7/h2-3,5H,4H2,1H3
InChIKeyPXGIGJZFZKVCHF-UHFFFAOYSA-N
MW226.64 g/mol
LogP2.59
Rot. Bonds1

About 2-(3-chloro-4-fluorophenyl)-5-methyl-4H-pyrazol-3-one

2-(3-chloro-4-fluorophenyl)-5-methyl-4H-pyrazol-3-one (PubChem CID 806581) has the molecular formula C10H8ClFN2O and a molecular weight of 226.64 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-5-methyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-5-methyl-4H-pyrazol-3-one
PubChem CID806581
Molecular FormulaC10H8ClFN2O
Molecular Weight226.64 g/mol
Exact Mass226.03
IUPAC Name2-(3-chloro-4-fluorophenyl)-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc(F)c(Cl)c2)C(=O)C1
InChIInChI=1S/C10H8ClFN2O/c1-6-4-10(15)14(13-6)7-2-3-9(12)8(11)5-7/h2-3,5H,4H2,1H3
InChIKeyPXGIGJZFZKVCHF-UHFFFAOYSA-N
XLogP2.59
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.64
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-5-methyl-4H-pyrazol-3-one?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-5-methyl-4H-pyrazol-3-one (CID 806581) is 2-(3-chloro-4-fluorophenyl)-5-methyl-4H-pyrazol-3-one.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-5-methyl-4H-pyrazol-3-one?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-5-methyl-4H-pyrazol-3-one is CC1=NN(c2ccc(F)c(Cl)c2)C(=O)C1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-5-methyl-4H-pyrazol-3-one?
The InChIKey is PXGIGJZFZKVCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClFN2O/c1-6-4-10(15)14(13-6)7-2-3-9(12)8(11)5-7/h2-3,5H,4H2,1H3.
What are the key properties of 2-(3-chloro-4-fluorophenyl)-5-methyl-4H-pyrazol-3-one?
2-(3-chloro-4-fluorophenyl)-5-methyl-4H-pyrazol-3-one has a molecular weight of 226.64 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-5-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 806581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).