2-[(2-chloro-4-fluorophenyl)methyl]-4,5-diphenyl-1H-pyrazol-3-one

C22H16ClFN2O — CID 22769165

IUPAC2-[(2-chloro-4-fluorophenyl)methyl]-4,5-diphenyl-1H-pyrazol-3-one
SMILESO=c1c(-c2ccccc2)c(-c2ccccc2)[nH]n1Cc1ccc(F)cc1Cl
InChIInChI=1S/C22H16ClFN2O/c23-19-13-18(24)12-11-17(19)14-26-22(27)20(15-7-3-1-4-8-15)21(25-26)16-9-5-2-6-10-16/h1-13,25H,14H2
InChIKeyGVQVWUSLPKPQCK-UHFFFAOYSA-N
MW378.83 g/mol
LogP5.35
Rot. Bonds4

About 2-[(2-chloro-4-fluorophenyl)methyl]-4,5-diphenyl-1H-pyrazol-3-one

2-[(2-chloro-4-fluorophenyl)methyl]-4,5-diphenyl-1H-pyrazol-3-one (PubChem CID 22769165) has the molecular formula C22H16ClFN2O and a molecular weight of 378.83 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methyl]-4,5-diphenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)methyl]-4,5-diphenyl-1H-pyrazol-3-one
PubChem CID22769165
Molecular FormulaC22H16ClFN2O
Molecular Weight378.83 g/mol
Exact Mass378.09
IUPAC Name2-[(2-chloro-4-fluorophenyl)methyl]-4,5-diphenyl-1H-pyrazol-3-one
SMILESO=c1c(-c2ccccc2)c(-c2ccccc2)[nH]n1Cc1ccc(F)cc1Cl
InChIInChI=1S/C22H16ClFN2O/c23-19-13-18(24)12-11-17(19)14-26-22(27)20(15-7-3-1-4-8-15)21(25-26)16-9-5-2-6-10-16/h1-13,25H,14H2
InChIKeyGVQVWUSLPKPQCK-UHFFFAOYSA-N
XLogP5.35
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.83
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl]-4,5-diphenyl-1H-pyrazol-3-one?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl]-4,5-diphenyl-1H-pyrazol-3-one (CID 22769165) is 2-[(2-chloro-4-fluorophenyl)methyl]-4,5-diphenyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)methyl]-4,5-diphenyl-1H-pyrazol-3-one?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methyl]-4,5-diphenyl-1H-pyrazol-3-one is O=c1c(-c2ccccc2)c(-c2ccccc2)[nH]n1Cc1ccc(F)cc1Cl.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methyl]-4,5-diphenyl-1H-pyrazol-3-one?
The InChIKey is GVQVWUSLPKPQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN2O/c23-19-13-18(24)12-11-17(19)14-26-22(27)20(15-7-3-1-4-8-15)21(25-26)16-9-5-2-6-10-16/h1-13,25H,14H2.
What are the key properties of 2-[(2-chloro-4-fluorophenyl)methyl]-4,5-diphenyl-1H-pyrazol-3-one?
2-[(2-chloro-4-fluorophenyl)methyl]-4,5-diphenyl-1H-pyrazol-3-one has a molecular weight of 378.83 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluorophenyl)methyl]-4,5-diphenyl-1H-pyrazol-3-one is sourced from PubChem (CID 22769165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).