4-[(4-bromophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

C17H14BrN3O — CID 3969592

IUPAC4-[(4-bromophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1ccc(Br)cc1
InChIInChI=1S/C17H14BrN3O/c1-12-16(11-19-14-9-7-13(18)8-10-14)17(22)21(20-12)15-5-3-2-4-6-15/h2-11,20H,1H3/b19-11+
InChIKeyMCRCBAYAAMIZOU-YBFXNURJSA-N
MW356.22 g/mol
LogP3.99
Rot. Bonds3

About 4-[(4-bromophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

4-[(4-bromophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 3969592) has the molecular formula C17H14BrN3O and a molecular weight of 356.22 g/mol. Its IUPAC name is 4-[(4-bromophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(4-bromophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
PubChem CID3969592
Molecular FormulaC17H14BrN3O
Molecular Weight356.22 g/mol
Exact Mass355.03
IUPAC Name4-[(4-bromophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1ccc(Br)cc1
InChIInChI=1S/C17H14BrN3O/c1-12-16(11-19-14-9-7-13(18)8-10-14)17(22)21(20-12)15-5-3-2-4-6-15/h2-11,20H,1H3/b19-11+
InChIKeyMCRCBAYAAMIZOU-YBFXNURJSA-N
XLogP3.99
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 53.99
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

2-(4-bromo-3-methylphenyl)-4-[(4-bromophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 137073858
[4-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate
CID 135628409
5-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]isoindole-1,3-dione
CID 5191845
4-[(2-bromo-4-methylphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 3112351
2-(4-methoxyphenyl)-4-[(4-methoxyphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 135635182
4-[(4-fluorophenyl)iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 711577
2-hydroxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 135699749
4-[(E)-(3,5-dibromo-2-pyridinyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 135467521
4-(dibenzofuran-3-yliminomethyl)-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 3267631
4-[(dimethylhydrazinylidene)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 867753
2-(4-bromophenyl)-5-methyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]-1H-pyrazol-3-one
CID 135432704
N-(4-bromophenyl)-4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 4091942

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(4-bromophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (CID 3969592) is 4-[(4-bromophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(4-bromophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(4-bromophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1ccc(Br)cc1.
What is the InChIKey of 4-[(4-bromophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The InChIKey is MCRCBAYAAMIZOU-YBFXNURJSA-N. The full InChI is InChI=1S/C17H14BrN3O/c1-12-16(11-19-14-9-7-13(18)8-10-14)17(22)21(20-12)15-5-3-2-4-6-15/h2-11,20H,1H3/b19-11+.
What are the key properties of 4-[(4-bromophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
4-[(4-bromophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one has a molecular weight of 356.22 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 3969592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).