4-(4-bromobenzoyl)-5-methyl-2-phenyl-4H-pyrazol-3-one

C17H13BrN2O2 — CID 2834125

IUPAC4-(4-bromobenzoyl)-5-methyl-2-phenyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H13BrN2O2/c1-11-15(16(21)12-7-9-13(18)10-8-12)17(22)20(19-11)14-5-3-2-4-6-14/h2-10,15H,1H3
InChIKeyVFKBNGYRTCIFOG-UHFFFAOYSA-N
MW357.21 g/mol
LogP3.67
Rot. Bonds3

About 4-(4-bromobenzoyl)-5-methyl-2-phenyl-4H-pyrazol-3-one

4-(4-bromobenzoyl)-5-methyl-2-phenyl-4H-pyrazol-3-one (PubChem CID 2834125) has the molecular formula C17H13BrN2O2 and a molecular weight of 357.21 g/mol. Its IUPAC name is 4-(4-bromobenzoyl)-5-methyl-2-phenyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name4-(4-bromobenzoyl)-5-methyl-2-phenyl-4H-pyrazol-3-one
PubChem CID2834125
Molecular FormulaC17H13BrN2O2
Molecular Weight357.21 g/mol
Exact Mass356.02
IUPAC Name4-(4-bromobenzoyl)-5-methyl-2-phenyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H13BrN2O2/c1-11-15(16(21)12-7-9-13(18)10-8-12)17(22)20(19-11)14-5-3-2-4-6-14/h2-10,15H,1H3
InChIKeyVFKBNGYRTCIFOG-UHFFFAOYSA-N
XLogP3.67
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.21
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromobenzoyl)-5-methyl-2-phenyl-4H-pyrazol-3-one?
The IUPAC name of 4-(4-bromobenzoyl)-5-methyl-2-phenyl-4H-pyrazol-3-one (CID 2834125) is 4-(4-bromobenzoyl)-5-methyl-2-phenyl-4H-pyrazol-3-one.
What is the SMILES notation for 4-(4-bromobenzoyl)-5-methyl-2-phenyl-4H-pyrazol-3-one?
The canonical SMILES for 4-(4-bromobenzoyl)-5-methyl-2-phenyl-4H-pyrazol-3-one is CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromobenzoyl)-5-methyl-2-phenyl-4H-pyrazol-3-one?
The InChIKey is VFKBNGYRTCIFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O2/c1-11-15(16(21)12-7-9-13(18)10-8-12)17(22)20(19-11)14-5-3-2-4-6-14/h2-10,15H,1H3.
What are the key properties of 4-(4-bromobenzoyl)-5-methyl-2-phenyl-4H-pyrazol-3-one?
4-(4-bromobenzoyl)-5-methyl-2-phenyl-4H-pyrazol-3-one has a molecular weight of 357.21 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromobenzoyl)-5-methyl-2-phenyl-4H-pyrazol-3-one is sourced from PubChem (CID 2834125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).