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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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).