4-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one

C23H18BrN3O — CID 135728564

IUPAC4-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one
SMILESC/C(=N\c1ccc(Br)cc1)c1c(-c2ccccc2)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C23H18BrN3O/c1-16(25-19-14-12-18(24)13-15-19)21-22(17-8-4-2-5-9-17)26-27(23(21)28)20-10-6-3-7-11-20/h2-15,26H,1H3/b25-16+
InChIKeyIDXUSEBJQRCBOH-PCLIKHOPSA-N
MW432.32 g/mol
LogP5.74
Rot. Bonds4

About 4-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one

4-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one (PubChem CID 135728564) has the molecular formula C23H18BrN3O and a molecular weight of 432.32 g/mol. Its IUPAC name is 4-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one
PubChem CID135728564
Molecular FormulaC23H18BrN3O
Molecular Weight432.32 g/mol
Exact Mass431.06
IUPAC Name4-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one
SMILESC/C(=N\c1ccc(Br)cc1)c1c(-c2ccccc2)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C23H18BrN3O/c1-16(25-19-14-12-18(24)13-15-19)21-22(17-8-4-2-5-9-17)26-27(23(21)28)20-10-6-3-7-11-20/h2-15,26H,1H3/b25-16+
InChIKeyIDXUSEBJQRCBOH-PCLIKHOPSA-N
XLogP5.74
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.32
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-(C-methyl-N-phenylcarbonimidoyl)-2,5-diphenyl-1H-pyrazol-3-one
CID 135794298
4-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one
CID 135728568
2-(4-methoxyphenyl)-4-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one
CID 135728634
4-[C-methyl-N-(2-phenylphenyl)carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one
CID 135728590
4-(N-cyclopropyl-C-methylcarbonimidoyl)-2,5-diphenyl-1H-pyrazol-3-one
CID 135728399
4-[C-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one
CID 135717815
4-(N-cyclopentyl-C-methylcarbonimidoyl)-2,5-diphenyl-1H-pyrazol-3-one
CID 135728402
methyl 4-[1-[2-(4-nitrophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate
CID 135687576
4-(N-butyl-C-methylcarbonimidoyl)-2,5-diphenyl-1H-pyrazol-3-one
CID 135728374
3-oxo-2,5-diphenyl-1H-pyrazole-4-carboxylate
CID 2384840
2-bromo-N-[(E)-1-(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)ethylideneamino]benzamide
CID 135687862
2-(4-fluorophenyl)-4-(C-methyl-N-pyridin-2-ylcarbonimidoyl)-5-phenyl-1H-pyrazol-3-one
CID 136755585

Frequently Asked Questions

What is the IUPAC name of 4-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one (CID 135728564) is 4-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one is C/C(=N\c1ccc(Br)cc1)c1c(-c2ccccc2)[nH]n(-c2ccccc2)c1=O.
What is the InChIKey of 4-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one?
The InChIKey is IDXUSEBJQRCBOH-PCLIKHOPSA-N. The full InChI is InChI=1S/C23H18BrN3O/c1-16(25-19-14-12-18(24)13-15-19)21-22(17-8-4-2-5-9-17)26-27(23(21)28)20-10-6-3-7-11-20/h2-15,26H,1H3/b25-16+.
What are the key properties of 4-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one?
4-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one has a molecular weight of 432.32 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one is sourced from PubChem (CID 135728564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).