4-bromo-2-methyl-4,5-diphenylpyrazol-3-one

C16H13BrN2O — CID 118538432

IUPAC4-bromo-2-methyl-4,5-diphenylpyrazol-3-one
SMILESCN1N=C(c2ccccc2)C(Br)(c2ccccc2)C1=O
InChIInChI=1S/C16H13BrN2O/c1-19-15(20)16(17,13-10-6-3-7-11-13)14(18-19)12-8-4-2-5-9-12/h2-11H,1H3
InChIKeyYGQZLDHMFHFRMS-UHFFFAOYSA-N
MW329.20 g/mol
LogP3.15
Rot. Bonds2

About 4-bromo-2-methyl-4,5-diphenylpyrazol-3-one

4-bromo-2-methyl-4,5-diphenylpyrazol-3-one (PubChem CID 118538432) has the molecular formula C16H13BrN2O and a molecular weight of 329.20 g/mol. Its IUPAC name is 4-bromo-2-methyl-4,5-diphenylpyrazol-3-one.

Molecular Properties

Compound Name4-bromo-2-methyl-4,5-diphenylpyrazol-3-one
PubChem CID118538432
Molecular FormulaC16H13BrN2O
Molecular Weight329.20 g/mol
Exact Mass328.02
IUPAC Name4-bromo-2-methyl-4,5-diphenylpyrazol-3-one
SMILESCN1N=C(c2ccccc2)C(Br)(c2ccccc2)C1=O
InChIInChI=1S/C16H13BrN2O/c1-19-15(20)16(17,13-10-6-3-7-11-13)14(18-19)12-8-4-2-5-9-12/h2-11H,1H3
InChIKeyYGQZLDHMFHFRMS-UHFFFAOYSA-N
XLogP3.15
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2,4-dimethyl-5-phenyl-4-sulfanylpyrazol-3-one
CID 118538602
4-amino-2,4-dimethyl-5-phenylpyrazol-3-one
CID 13014952
4-(hydroxyamino)-2,4-dimethyl-5-phenylpyrazol-3-one
CID 118541979
2-methyl-4,5-diphenyl-4-prop-2-enylpyrazol-3-one
CID 102577871
1'-methyl-3-phenylspiro[azirine-2,3'-indole]-2'-one
CID 132527977
4-bromo-4-(4-chlorophenyl)-2,5-dimethylpyrazol-3-one
CID 118538462
4,4-dibromo-2-(4-methoxyphenyl)-5-phenylpyrazol-3-one
CID 102048330
3-bromo-5-methyl-5-phenylimidazolidine-2,4-dione
CID 4609446
tert-butyl [(1,4-dimethyl-5-oxo-3-phenylpyrazol-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
CID 118542242
4-(hydroxyamino)-2,5-dimethyl-4-phenylpyrazol-3-one
CID 118537970
1,4-dimethyl-3,6-diphenyl-1,2,4,5-tetrazine
CID 621971
4-bromo-2,4-dimethyl-5-[2-(trifluoromethoxy)phenyl]pyrazol-3-one
CID 118538402

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-4,5-diphenylpyrazol-3-one?
The IUPAC name of 4-bromo-2-methyl-4,5-diphenylpyrazol-3-one (CID 118538432) is 4-bromo-2-methyl-4,5-diphenylpyrazol-3-one.
What is the SMILES notation for 4-bromo-2-methyl-4,5-diphenylpyrazol-3-one?
The canonical SMILES for 4-bromo-2-methyl-4,5-diphenylpyrazol-3-one is CN1N=C(c2ccccc2)C(Br)(c2ccccc2)C1=O.
What is the InChIKey of 4-bromo-2-methyl-4,5-diphenylpyrazol-3-one?
The InChIKey is YGQZLDHMFHFRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O/c1-19-15(20)16(17,13-10-6-3-7-11-13)14(18-19)12-8-4-2-5-9-12/h2-11H,1H3.
What are the key properties of 4-bromo-2-methyl-4,5-diphenylpyrazol-3-one?
4-bromo-2-methyl-4,5-diphenylpyrazol-3-one has a molecular weight of 329.20 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-4,5-diphenylpyrazol-3-one is sourced from PubChem (CID 118538432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).