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

C18H15Br2N3O — CID 137073858

IUPAC2-(4-bromo-3-methylphenyl)-4-[(4-bromophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1cc(-n2[nH]c(C)c(/C=N/c3ccc(Br)cc3)c2=O)ccc1Br
InChIInChI=1S/C18H15Br2N3O/c1-11-9-15(7-8-17(11)20)23-18(24)16(12(2)22-23)10-21-14-5-3-13(19)4-6-14/h3-10,22H,1-2H3/b21-10+
InChIKeyUZIOKMXLZYRXRL-UFFVCSGVSA-N
MW449.15 g/mol
LogP5.06
Rot. Bonds3

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

2-(4-bromo-3-methylphenyl)-4-[(4-bromophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 137073858) has the molecular formula C18H15Br2N3O and a molecular weight of 449.15 g/mol. Its IUPAC name is 2-(4-bromo-3-methylphenyl)-4-[(4-bromophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-bromo-3-methylphenyl)-4-[(4-bromophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
PubChem CID137073858
Molecular FormulaC18H15Br2N3O
Molecular Weight449.15 g/mol
Exact Mass446.96
IUPAC Name2-(4-bromo-3-methylphenyl)-4-[(4-bromophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1cc(-n2[nH]c(C)c(/C=N/c3ccc(Br)cc3)c2=O)ccc1Br
InChIInChI=1S/C18H15Br2N3O/c1-11-9-15(7-8-17(11)20)23-18(24)16(12(2)22-23)10-21-14-5-3-13(19)4-6-14/h3-10,22H,1-2H3/b21-10+
InChIKeyUZIOKMXLZYRXRL-UFFVCSGVSA-N
XLogP5.06
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.15
LogP ≤ 55.06
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-[(4-bromophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 3969592
N-(4-bromophenyl)-4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 4091942
5-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]isoindole-1,3-dione
CID 5191845
[4-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate
CID 135628409
[4-[[2-(4-bromo-3-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-methylphenyl] thiocyanate
CID 137073720
4-[(4-fluorophenyl)iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 711577
2-(4-methoxyphenyl)-4-[(4-methoxyphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 135635182
5-bromo-6-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dimethylbenzimidazol-2-one
CID 137074703
3-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-methylbenzoic acid
CID 135699745
4-[(3,4-dimethylphenyl)iminomethyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one
CID 137074890
2-(4-bromophenyl)-5-methyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]-1H-pyrazol-3-one
CID 135432704
2-(4-bromo-3-methylphenyl)-4-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 137070204

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylphenyl)-4-[(4-bromophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-(4-bromo-3-methylphenyl)-4-[(4-bromophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one (CID 137073858) is 2-(4-bromo-3-methylphenyl)-4-[(4-bromophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-bromo-3-methylphenyl)-4-[(4-bromophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-bromo-3-methylphenyl)-4-[(4-bromophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one is Cc1cc(-n2[nH]c(C)c(/C=N/c3ccc(Br)cc3)c2=O)ccc1Br.
What is the InChIKey of 2-(4-bromo-3-methylphenyl)-4-[(4-bromophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one?
The InChIKey is UZIOKMXLZYRXRL-UFFVCSGVSA-N. The full InChI is InChI=1S/C18H15Br2N3O/c1-11-9-15(7-8-17(11)20)23-18(24)16(12(2)22-23)10-21-14-5-3-13(19)4-6-14/h3-10,22H,1-2H3/b21-10+.
What are the key properties of 2-(4-bromo-3-methylphenyl)-4-[(4-bromophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one?
2-(4-bromo-3-methylphenyl)-4-[(4-bromophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 449.15 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylphenyl)-4-[(4-bromophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 137073858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).