4-benzyl-5-(4-bromophenyl)-4-fluoro-2-phenylpyrazol-3-one

C22H16BrFN2O — CID 132583042

IUPAC4-benzyl-5-(4-bromophenyl)-4-fluoro-2-phenylpyrazol-3-one
SMILESO=C1N(c2ccccc2)N=C(c2ccc(Br)cc2)C1(F)Cc1ccccc1
InChIInChI=1S/C22H16BrFN2O/c23-18-13-11-17(12-14-18)20-22(24,15-16-7-3-1-4-8-16)21(27)26(25-20)19-9-5-2-6-10-19/h1-14H,15H2
InChIKeyXUJUWTAIWVUTNT-UHFFFAOYSA-N
MW423.29 g/mol
LogP5.15
Rot. Bonds4

About 4-benzyl-5-(4-bromophenyl)-4-fluoro-2-phenylpyrazol-3-one

4-benzyl-5-(4-bromophenyl)-4-fluoro-2-phenylpyrazol-3-one (PubChem CID 132583042) has the molecular formula C22H16BrFN2O and a molecular weight of 423.29 g/mol. Its IUPAC name is 4-benzyl-5-(4-bromophenyl)-4-fluoro-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-benzyl-5-(4-bromophenyl)-4-fluoro-2-phenylpyrazol-3-one
PubChem CID132583042
Molecular FormulaC22H16BrFN2O
Molecular Weight423.29 g/mol
Exact Mass422.04
IUPAC Name4-benzyl-5-(4-bromophenyl)-4-fluoro-2-phenylpyrazol-3-one
SMILESO=C1N(c2ccccc2)N=C(c2ccc(Br)cc2)C1(F)Cc1ccccc1
InChIInChI=1S/C22H16BrFN2O/c23-18-13-11-17(12-14-18)20-22(24,15-16-7-3-1-4-8-16)21(27)26(25-20)19-9-5-2-6-10-19/h1-14H,15H2
InChIKeyXUJUWTAIWVUTNT-UHFFFAOYSA-N
XLogP5.15
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.29
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-5-(4-bromophenyl)-4-fluoro-2-phenylpyrazol-3-one?
The IUPAC name of 4-benzyl-5-(4-bromophenyl)-4-fluoro-2-phenylpyrazol-3-one (CID 132583042) is 4-benzyl-5-(4-bromophenyl)-4-fluoro-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-benzyl-5-(4-bromophenyl)-4-fluoro-2-phenylpyrazol-3-one?
The canonical SMILES for 4-benzyl-5-(4-bromophenyl)-4-fluoro-2-phenylpyrazol-3-one is O=C1N(c2ccccc2)N=C(c2ccc(Br)cc2)C1(F)Cc1ccccc1.
What is the InChIKey of 4-benzyl-5-(4-bromophenyl)-4-fluoro-2-phenylpyrazol-3-one?
The InChIKey is XUJUWTAIWVUTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrFN2O/c23-18-13-11-17(12-14-18)20-22(24,15-16-7-3-1-4-8-16)21(27)26(25-20)19-9-5-2-6-10-19/h1-14H,15H2.
What are the key properties of 4-benzyl-5-(4-bromophenyl)-4-fluoro-2-phenylpyrazol-3-one?
4-benzyl-5-(4-bromophenyl)-4-fluoro-2-phenylpyrazol-3-one has a molecular weight of 423.29 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5-(4-bromophenyl)-4-fluoro-2-phenylpyrazol-3-one is sourced from PubChem (CID 132583042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).