4-[(4-bromophenyl)diazenyl]-2-(4-ethoxy-5-ethyl-6-methylpyrimidin-2-yl)-5-methyl-1H-pyrazol-3-one

C19H21BrN6O2 — CID 136864900

IUPAC4-[(4-bromophenyl)diazenyl]-2-(4-ethoxy-5-ethyl-6-methylpyrimidin-2-yl)-5-methyl-1H-pyrazol-3-one
SMILESCCOc1nc(-n2[nH]c(C)c(/N=N/c3ccc(Br)cc3)c2=O)nc(C)c1CC
InChIInChI=1S/C19H21BrN6O2/c1-5-15-11(3)21-19(22-17(15)28-6-2)26-18(27)16(12(4)25-26)24-23-14-9-7-13(20)8-10-14/h7-10,25H,5-6H2,1-4H3/b24-23+
InChIKeyVRHFRUNHPJQDOO-WCWDXBQESA-N
MW445.32 g/mol
LogP4.71
Rot. Bonds6

About 4-[(4-bromophenyl)diazenyl]-2-(4-ethoxy-5-ethyl-6-methylpyrimidin-2-yl)-5-methyl-1H-pyrazol-3-one

4-[(4-bromophenyl)diazenyl]-2-(4-ethoxy-5-ethyl-6-methylpyrimidin-2-yl)-5-methyl-1H-pyrazol-3-one (PubChem CID 136864900) has the molecular formula C19H21BrN6O2 and a molecular weight of 445.32 g/mol. Its IUPAC name is 4-[(4-bromophenyl)diazenyl]-2-(4-ethoxy-5-ethyl-6-methylpyrimidin-2-yl)-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(4-bromophenyl)diazenyl]-2-(4-ethoxy-5-ethyl-6-methylpyrimidin-2-yl)-5-methyl-1H-pyrazol-3-one
PubChem CID136864900
Molecular FormulaC19H21BrN6O2
Molecular Weight445.32 g/mol
Exact Mass444.09
IUPAC Name4-[(4-bromophenyl)diazenyl]-2-(4-ethoxy-5-ethyl-6-methylpyrimidin-2-yl)-5-methyl-1H-pyrazol-3-one
SMILESCCOc1nc(-n2[nH]c(C)c(/N=N/c3ccc(Br)cc3)c2=O)nc(C)c1CC
InChIInChI=1S/C19H21BrN6O2/c1-5-15-11(3)21-19(22-17(15)28-6-2)26-18(27)16(12(4)25-26)24-23-14-9-7-13(20)8-10-14/h7-10,25H,5-6H2,1-4H3/b24-23+
InChIKeyVRHFRUNHPJQDOO-WCWDXBQESA-N
XLogP4.71
TPSA97.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.32
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-(5-ethyl-4-methoxy-6-methylpyrimidin-2-yl)-5-methyl-4-[(4-methylphenyl)diazenyl]-1H-pyrazol-3-one
CID 136864869
4-[(4-chlorophenyl)diazenyl]-2-(5-ethyl-4-methoxy-6-methylpyrimidin-2-yl)-5-methyl-1H-pyrazol-3-one
CID 136864884
2-(4-chloro-5-ethyl-6-methylpyrimidin-2-yl)-5-methyl-4-[(4-methylphenyl)diazenyl]-1H-pyrazol-3-one
CID 136864868
2-[4-[(4-bromophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 136864742
4-[(4-bromophenyl)diazenyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 1492548
5-butyl-4-methyl-2-[5-methyl-4-[(4-methylphenyl)diazenyl]-3-oxo-1H-pyrazol-2-yl]-1H-pyrimidin-6-one
CID 136864735
4-[(4-ethylphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 135604011
4-[[5-methyl-2-(4-methyl-6-oxo-5-propyl-1H-pyrimidin-2-yl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoic acid
CID 136864749
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(4-fluorophenyl)diazenyl]-5-methyl-1H-pyrazol-3-one
CID 3988169
2-(4-methoxy-6-methylpyrimidin-2-yl)-5-methyl-4-[(4-nitrophenyl)diazenyl]-1H-pyrazol-3-one
CID 136864938
4-[[2-(4-chloro-6-methylpyrimidin-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoic acid
CID 136864907
2-[4-[[4-(dimethylamino)phenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 136864762

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)diazenyl]-2-(4-ethoxy-5-ethyl-6-methylpyrimidin-2-yl)-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(4-bromophenyl)diazenyl]-2-(4-ethoxy-5-ethyl-6-methylpyrimidin-2-yl)-5-methyl-1H-pyrazol-3-one (CID 136864900) is 4-[(4-bromophenyl)diazenyl]-2-(4-ethoxy-5-ethyl-6-methylpyrimidin-2-yl)-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(4-bromophenyl)diazenyl]-2-(4-ethoxy-5-ethyl-6-methylpyrimidin-2-yl)-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(4-bromophenyl)diazenyl]-2-(4-ethoxy-5-ethyl-6-methylpyrimidin-2-yl)-5-methyl-1H-pyrazol-3-one is CCOc1nc(-n2[nH]c(C)c(/N=N/c3ccc(Br)cc3)c2=O)nc(C)c1CC.
What is the InChIKey of 4-[(4-bromophenyl)diazenyl]-2-(4-ethoxy-5-ethyl-6-methylpyrimidin-2-yl)-5-methyl-1H-pyrazol-3-one?
The InChIKey is VRHFRUNHPJQDOO-WCWDXBQESA-N. The full InChI is InChI=1S/C19H21BrN6O2/c1-5-15-11(3)21-19(22-17(15)28-6-2)26-18(27)16(12(4)25-26)24-23-14-9-7-13(20)8-10-14/h7-10,25H,5-6H2,1-4H3/b24-23+.
What are the key properties of 4-[(4-bromophenyl)diazenyl]-2-(4-ethoxy-5-ethyl-6-methylpyrimidin-2-yl)-5-methyl-1H-pyrazol-3-one?
4-[(4-bromophenyl)diazenyl]-2-(4-ethoxy-5-ethyl-6-methylpyrimidin-2-yl)-5-methyl-1H-pyrazol-3-one has a molecular weight of 445.32 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)diazenyl]-2-(4-ethoxy-5-ethyl-6-methylpyrimidin-2-yl)-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 136864900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).