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

C18H16BrN3O — CID 3112351

IUPAC4-[(2-bromo-4-methylphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1ccc(/N=C/c2c(C)[nH]n(-c3ccccc3)c2=O)c(Br)c1
InChIInChI=1S/C18H16BrN3O/c1-12-8-9-17(16(19)10-12)20-11-15-13(2)21-22(18(15)23)14-6-4-3-5-7-14/h3-11,21H,1-2H3/b20-11+
InChIKeyUCZLZZZWMCJNFZ-RGVLZGJSSA-N
MW370.25 g/mol
LogP4.30
Rot. Bonds3

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

4-[(2-bromo-4-methylphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 3112351) has the molecular formula C18H16BrN3O and a molecular weight of 370.25 g/mol. Its IUPAC name is 4-[(2-bromo-4-methylphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(2-bromo-4-methylphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
PubChem CID3112351
Molecular FormulaC18H16BrN3O
Molecular Weight370.25 g/mol
Exact Mass369.05
IUPAC Name4-[(2-bromo-4-methylphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1ccc(/N=C/c2c(C)[nH]n(-c3ccccc3)c2=O)c(Br)c1
InChIInChI=1S/C18H16BrN3O/c1-12-8-9-17(16(19)10-12)20-11-15-13(2)21-22(18(15)23)14-6-4-3-5-7-14/h3-11,21H,1-2H3/b20-11+
InChIKeyUCZLZZZWMCJNFZ-RGVLZGJSSA-N
XLogP4.30
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.25
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-4-methylphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(2-bromo-4-methylphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (CID 3112351) is 4-[(2-bromo-4-methylphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(2-bromo-4-methylphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(2-bromo-4-methylphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is Cc1ccc(/N=C/c2c(C)[nH]n(-c3ccccc3)c2=O)c(Br)c1.
What is the InChIKey of 4-[(2-bromo-4-methylphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The InChIKey is UCZLZZZWMCJNFZ-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H16BrN3O/c1-12-8-9-17(16(19)10-12)20-11-15-13(2)21-22(18(15)23)14-6-4-3-5-7-14/h3-11,21H,1-2H3/b20-11+.
What are the key properties of 4-[(2-bromo-4-methylphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
4-[(2-bromo-4-methylphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one has a molecular weight of 370.25 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-4-methylphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 3112351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).