5-(4-chlorophenyl)-4-fluoro-2-methyl-1H-pyrazol-3-one

C10H8ClFN2O — CID 12859035

IUPAC5-(4-chlorophenyl)-4-fluoro-2-methyl-1H-pyrazol-3-one
SMILESCn1[nH]c(-c2ccc(Cl)cc2)c(F)c1=O
InChIInChI=1S/C10H8ClFN2O/c1-14-10(15)8(12)9(13-14)6-2-4-7(11)5-3-6/h2-5,13H,1H3
InChIKeyLHOMZPSBPBVSOF-UHFFFAOYSA-N
MW226.64 g/mol
LogP2.17
Rot. Bonds1

About 5-(4-chlorophenyl)-4-fluoro-2-methyl-1H-pyrazol-3-one

5-(4-chlorophenyl)-4-fluoro-2-methyl-1H-pyrazol-3-one (PubChem CID 12859035) has the molecular formula C10H8ClFN2O and a molecular weight of 226.64 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-fluoro-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-fluoro-2-methyl-1H-pyrazol-3-one
PubChem CID12859035
Molecular FormulaC10H8ClFN2O
Molecular Weight226.64 g/mol
Exact Mass226.03
IUPAC Name5-(4-chlorophenyl)-4-fluoro-2-methyl-1H-pyrazol-3-one
SMILESCn1[nH]c(-c2ccc(Cl)cc2)c(F)c1=O
InChIInChI=1S/C10H8ClFN2O/c1-14-10(15)8(12)9(13-14)6-2-4-7(11)5-3-6/h2-5,13H,1H3
InChIKeyLHOMZPSBPBVSOF-UHFFFAOYSA-N
XLogP2.17
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.64
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-fluoro-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 5-(4-chlorophenyl)-4-fluoro-2-methyl-1H-pyrazol-3-one (CID 12859035) is 5-(4-chlorophenyl)-4-fluoro-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-(4-chlorophenyl)-4-fluoro-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 5-(4-chlorophenyl)-4-fluoro-2-methyl-1H-pyrazol-3-one is Cn1[nH]c(-c2ccc(Cl)cc2)c(F)c1=O.
What is the InChIKey of 5-(4-chlorophenyl)-4-fluoro-2-methyl-1H-pyrazol-3-one?
The InChIKey is LHOMZPSBPBVSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClFN2O/c1-14-10(15)8(12)9(13-14)6-2-4-7(11)5-3-6/h2-5,13H,1H3.
What are the key properties of 5-(4-chlorophenyl)-4-fluoro-2-methyl-1H-pyrazol-3-one?
5-(4-chlorophenyl)-4-fluoro-2-methyl-1H-pyrazol-3-one has a molecular weight of 226.64 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-fluoro-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 12859035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).