4,4-dibromo-2-(4-methoxyphenyl)-5-phenylpyrazol-3-one

C16H12Br2N2O2 — CID 102048330

IUPAC4,4-dibromo-2-(4-methoxyphenyl)-5-phenylpyrazol-3-one
SMILESCOc1ccc(N2N=C(c3ccccc3)C(Br)(Br)C2=O)cc1
InChIInChI=1S/C16H12Br2N2O2/c1-22-13-9-7-12(8-10-13)20-15(21)16(17,18)14(19-20)11-5-3-2-4-6-11/h2-10H,1H3
InChIKeyNEDCMAVYYSQGMB-UHFFFAOYSA-N
MW424.09 g/mol
LogP3.93
Rot. Bonds3

About 4,4-dibromo-2-(4-methoxyphenyl)-5-phenylpyrazol-3-one

4,4-dibromo-2-(4-methoxyphenyl)-5-phenylpyrazol-3-one (PubChem CID 102048330) has the molecular formula C16H12Br2N2O2 and a molecular weight of 424.09 g/mol. Its IUPAC name is 4,4-dibromo-2-(4-methoxyphenyl)-5-phenylpyrazol-3-one.

Molecular Properties

Compound Name4,4-dibromo-2-(4-methoxyphenyl)-5-phenylpyrazol-3-one
PubChem CID102048330
Molecular FormulaC16H12Br2N2O2
Molecular Weight424.09 g/mol
Exact Mass421.93
IUPAC Name4,4-dibromo-2-(4-methoxyphenyl)-5-phenylpyrazol-3-one
SMILESCOc1ccc(N2N=C(c3ccccc3)C(Br)(Br)C2=O)cc1
InChIInChI=1S/C16H12Br2N2O2/c1-22-13-9-7-12(8-10-13)20-15(21)16(17,18)14(19-20)11-5-3-2-4-6-11/h2-10H,1H3
InChIKeyNEDCMAVYYSQGMB-UHFFFAOYSA-N
XLogP3.93
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.09
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (5R,9R)-1-(4-methoxyphenyl)-9-methyl-4,7-dioxo-3-phenyl-2,3,6-triazaspiro[4.4]non-1-ene-6-carboxylate
CID 162415633
N-(4,4-dibromo-5-oxo-1-phenylpyrazol-3-yl)acetamide
CID 20788347
3-(4-methoxyphenyl)-4-(4-methylphenyl)-5-phenyl-1,2,4-triazole
CID 102231682
3-bromo-1,4,6,8-tetraphenyl-1,2,7,8-tetrazaspiro[4.4]nona-2,6-dien-9-one
CID 15529370
(6S,10S)-6,10-bis(4-methoxyphenyl)-1-methyl-3-phenyl-8-sulfanylidene-2,3,7,9-tetrazaspiro[4.5]dec-1-en-4-one
CID 139213709
4-bromo-2-methyl-4,5-diphenylpyrazol-3-one
CID 118538432
5-hydroxy-4-(4-methoxyphenyl)-1,5-diphenylimidazol-2-one
CID 15683237
3-(4-methoxyphenyl)-5'-methyl-2'-phenylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
CID 17037066
3-(4-methoxyphenyl)-2-phenylquinazolin-4-one
CID 708934
(1R,4R)-2-(4-methoxyphenyl)-8-methyl-1,5,7-triphenyl-2,5,6-triazaspiro[3.4]oct-6-en-3-one
CID 102427858
(3S)-1-(4-methoxyphenyl)-3-methyl-3-(4-phenylphenyl)pyrrolidin-2-one
CID 155071218
methane;1-methoxy-4-methylbenzene;1-methyl-4-phenylbenzene
CID 160612603

Frequently Asked Questions

What is the IUPAC name of 4,4-dibromo-2-(4-methoxyphenyl)-5-phenylpyrazol-3-one?
The IUPAC name of 4,4-dibromo-2-(4-methoxyphenyl)-5-phenylpyrazol-3-one (CID 102048330) is 4,4-dibromo-2-(4-methoxyphenyl)-5-phenylpyrazol-3-one.
What is the SMILES notation for 4,4-dibromo-2-(4-methoxyphenyl)-5-phenylpyrazol-3-one?
The canonical SMILES for 4,4-dibromo-2-(4-methoxyphenyl)-5-phenylpyrazol-3-one is COc1ccc(N2N=C(c3ccccc3)C(Br)(Br)C2=O)cc1.
What is the InChIKey of 4,4-dibromo-2-(4-methoxyphenyl)-5-phenylpyrazol-3-one?
The InChIKey is NEDCMAVYYSQGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Br2N2O2/c1-22-13-9-7-12(8-10-13)20-15(21)16(17,18)14(19-20)11-5-3-2-4-6-11/h2-10H,1H3.
What are the key properties of 4,4-dibromo-2-(4-methoxyphenyl)-5-phenylpyrazol-3-one?
4,4-dibromo-2-(4-methoxyphenyl)-5-phenylpyrazol-3-one has a molecular weight of 424.09 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dibromo-2-(4-methoxyphenyl)-5-phenylpyrazol-3-one is sourced from PubChem (CID 102048330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).