2-(4-bromo-2,3-dimethylphenyl)-5-methyl-4-(naphthalen-1-yliminomethyl)-1H-pyrazol-3-one

C23H20BrN3O — CID 137070337

IUPAC2-(4-bromo-2,3-dimethylphenyl)-5-methyl-4-(naphthalen-1-yliminomethyl)-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(Br)c(C)c2C)c(=O)c1/C=N/c1cccc2ccccc12
InChIInChI=1S/C23H20BrN3O/c1-14-15(2)22(12-11-20(14)24)27-23(28)19(16(3)26-27)13-25-21-10-6-8-17-7-4-5-9-18(17)21/h4-13,26H,1-3H3/b25-13+
InChIKeyDEZNWTHQYNNYPG-DHRITJCHSA-N
MW434.34 g/mol
LogP5.76
Rot. Bonds3

About 2-(4-bromo-2,3-dimethylphenyl)-5-methyl-4-(naphthalen-1-yliminomethyl)-1H-pyrazol-3-one

2-(4-bromo-2,3-dimethylphenyl)-5-methyl-4-(naphthalen-1-yliminomethyl)-1H-pyrazol-3-one (PubChem CID 137070337) has the molecular formula C23H20BrN3O and a molecular weight of 434.34 g/mol. Its IUPAC name is 2-(4-bromo-2,3-dimethylphenyl)-5-methyl-4-(naphthalen-1-yliminomethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-bromo-2,3-dimethylphenyl)-5-methyl-4-(naphthalen-1-yliminomethyl)-1H-pyrazol-3-one
PubChem CID137070337
Molecular FormulaC23H20BrN3O
Molecular Weight434.34 g/mol
Exact Mass433.08
IUPAC Name2-(4-bromo-2,3-dimethylphenyl)-5-methyl-4-(naphthalen-1-yliminomethyl)-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(Br)c(C)c2C)c(=O)c1/C=N/c1cccc2ccccc12
InChIInChI=1S/C23H20BrN3O/c1-14-15(2)22(12-11-20(14)24)27-23(28)19(16(3)26-27)13-25-21-10-6-8-17-7-4-5-9-18(17)21/h4-13,26H,1-3H3/b25-13+
InChIKeyDEZNWTHQYNNYPG-DHRITJCHSA-N
XLogP5.76
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.34
LogP ≤ 55.76
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-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzoic acid
CID 135628591
5-bromo-6-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-diethylbenzimidazol-2-one
CID 137074885
2-(4-bromo-2,3-dimethylphenyl)-5-methyl-4-(propan-2-yliminomethyl)-1H-pyrazol-3-one
CID 137073294
2-(4-bromo-2-methylphenyl)-4-[(2,3-dimethylphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 137070669
2-(4-bromo-2,3-dimethylphenyl)-4-[(3,4-dimethyl-5-nitrophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 137070085
(1E)-1-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(2-ethylphenyl)urea
CID 135644349
5-(dimethylamino)-6-[(5-methyl-2-naphthalen-1-yl-3-oxo-1H-pyrazol-4-yl)methylideneamino]-1,3-dihydrobenzimidazol-2-one
CID 137070182
2-(4-bromo-2,3-dimethylphenyl)-4-[[(2,5-dichlorophenyl)hydrazinylidene]methyl]-5-methyl-1H-pyrazol-3-one
CID 137073354
1-(2-bromo-4,5-dimethylphenyl)-3-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]urea
CID 137069991
4-[(2-bromo-4-methylphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 3112351
1-(2,6-dimethylphenyl)-N-naphthalen-1-ylmethanimine
CID 71530075
4-[(2,5-dimethylphenyl)iminomethyl]-5-methyl-2-(2-methylphenyl)-1H-pyrazol-3-one
CID 135635057

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,3-dimethylphenyl)-5-methyl-4-(naphthalen-1-yliminomethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-(4-bromo-2,3-dimethylphenyl)-5-methyl-4-(naphthalen-1-yliminomethyl)-1H-pyrazol-3-one (CID 137070337) is 2-(4-bromo-2,3-dimethylphenyl)-5-methyl-4-(naphthalen-1-yliminomethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-bromo-2,3-dimethylphenyl)-5-methyl-4-(naphthalen-1-yliminomethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-bromo-2,3-dimethylphenyl)-5-methyl-4-(naphthalen-1-yliminomethyl)-1H-pyrazol-3-one is Cc1[nH]n(-c2ccc(Br)c(C)c2C)c(=O)c1/C=N/c1cccc2ccccc12.
What is the InChIKey of 2-(4-bromo-2,3-dimethylphenyl)-5-methyl-4-(naphthalen-1-yliminomethyl)-1H-pyrazol-3-one?
The InChIKey is DEZNWTHQYNNYPG-DHRITJCHSA-N. The full InChI is InChI=1S/C23H20BrN3O/c1-14-15(2)22(12-11-20(14)24)27-23(28)19(16(3)26-27)13-25-21-10-6-8-17-7-4-5-9-18(17)21/h4-13,26H,1-3H3/b25-13+.
What are the key properties of 2-(4-bromo-2,3-dimethylphenyl)-5-methyl-4-(naphthalen-1-yliminomethyl)-1H-pyrazol-3-one?
2-(4-bromo-2,3-dimethylphenyl)-5-methyl-4-(naphthalen-1-yliminomethyl)-1H-pyrazol-3-one has a molecular weight of 434.34 g/mol, XLogP of 5.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,3-dimethylphenyl)-5-methyl-4-(naphthalen-1-yliminomethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 137070337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).