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

C16H20BrN3O — CID 137073294

IUPAC2-(4-bromo-2,3-dimethylphenyl)-5-methyl-4-(propan-2-yliminomethyl)-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(Br)c(C)c2C)c(=O)c1/C=N/C(C)C
InChIInChI=1S/C16H20BrN3O/c1-9(2)18-8-13-12(5)19-20(16(13)21)15-7-6-14(17)10(3)11(15)4/h6-9,19H,1-5H3/b18-8+
InChIKeyBOHWXJRIXTXXLM-QGMBQPNBSA-N
MW350.26 g/mol
LogP3.68
Rot. Bonds3

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

2-(4-bromo-2,3-dimethylphenyl)-5-methyl-4-(propan-2-yliminomethyl)-1H-pyrazol-3-one (PubChem CID 137073294) has the molecular formula C16H20BrN3O and a molecular weight of 350.26 g/mol. Its IUPAC name is 2-(4-bromo-2,3-dimethylphenyl)-5-methyl-4-(propan-2-yliminomethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-bromo-2,3-dimethylphenyl)-5-methyl-4-(propan-2-yliminomethyl)-1H-pyrazol-3-one
PubChem CID137073294
Molecular FormulaC16H20BrN3O
Molecular Weight350.26 g/mol
Exact Mass349.08
IUPAC Name2-(4-bromo-2,3-dimethylphenyl)-5-methyl-4-(propan-2-yliminomethyl)-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(Br)c(C)c2C)c(=O)c1/C=N/C(C)C
InChIInChI=1S/C16H20BrN3O/c1-9(2)18-8-13-12(5)19-20(16(13)21)15-7-6-14(17)10(3)11(15)4/h6-9,19H,1-5H3/b18-8+
InChIKeyBOHWXJRIXTXXLM-QGMBQPNBSA-N
XLogP3.68
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 53.68
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-2,3-dimethylphenyl)-5-methyl-4-(naphthalen-1-yliminomethyl)-1H-pyrazol-3-one
CID 137070337
2-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzoic acid
CID 135628591
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
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)-4-[[(2,5-dichlorophenyl)hydrazinylidene]methyl]-5-methyl-1H-pyrazol-3-one
CID 137073354
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
2-(4-bromo-2-methylphenyl)-4-[(2,3-dimethylphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 137070669
2-(4-bromo-3-methylphenyl)-4-[(4-bromophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 137073858
2-(2,4-dimethylphenyl)-4-[(2,5-dimethylphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 4193020
2,5-dimethyl-4-(propan-2-yliminomethyl)-1H-pyrazole-3-thione
CID 137199298
2-(2,4-dimethylphenyl)-4-[[3-[[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl]iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 4668808

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,3-dimethylphenyl)-5-methyl-4-(propan-2-yliminomethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-(4-bromo-2,3-dimethylphenyl)-5-methyl-4-(propan-2-yliminomethyl)-1H-pyrazol-3-one (CID 137073294) is 2-(4-bromo-2,3-dimethylphenyl)-5-methyl-4-(propan-2-yliminomethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-bromo-2,3-dimethylphenyl)-5-methyl-4-(propan-2-yliminomethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-bromo-2,3-dimethylphenyl)-5-methyl-4-(propan-2-yliminomethyl)-1H-pyrazol-3-one is Cc1[nH]n(-c2ccc(Br)c(C)c2C)c(=O)c1/C=N/C(C)C.
What is the InChIKey of 2-(4-bromo-2,3-dimethylphenyl)-5-methyl-4-(propan-2-yliminomethyl)-1H-pyrazol-3-one?
The InChIKey is BOHWXJRIXTXXLM-QGMBQPNBSA-N. The full InChI is InChI=1S/C16H20BrN3O/c1-9(2)18-8-13-12(5)19-20(16(13)21)15-7-6-14(17)10(3)11(15)4/h6-9,19H,1-5H3/b18-8+.
What are the key properties of 2-(4-bromo-2,3-dimethylphenyl)-5-methyl-4-(propan-2-yliminomethyl)-1H-pyrazol-3-one?
2-(4-bromo-2,3-dimethylphenyl)-5-methyl-4-(propan-2-yliminomethyl)-1H-pyrazol-3-one has a molecular weight of 350.26 g/mol, XLogP of 3.68, 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-(propan-2-yliminomethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 137073294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).