2-[4-[(4-bromophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-4,5-dimethyl-1H-pyrimidin-6-one

C16H15BrN6O2 — CID 136864742

IUPAC2-[4-[(4-bromophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-4,5-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(-n2[nH]c(C)c(/N=N/c3ccc(Br)cc3)c2=O)[nH]c(=O)c1C
InChIInChI=1S/C16H15BrN6O2/c1-8-9(2)18-16(19-14(8)24)23-15(25)13(10(3)22-23)21-20-12-6-4-11(17)5-7-12/h4-7,22H,1-3H3,(H,18,19,24)/b21-20+
InChIKeyCQPIDGLGRQXDDN-QZQOTICOSA-N
MW403.24 g/mol
LogP3.35
Rot. Bonds3

About 2-[4-[(4-bromophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-4,5-dimethyl-1H-pyrimidin-6-one

2-[4-[(4-bromophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-4,5-dimethyl-1H-pyrimidin-6-one (PubChem CID 136864742) has the molecular formula C16H15BrN6O2 and a molecular weight of 403.24 g/mol. Its IUPAC name is 2-[4-[(4-bromophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-4,5-dimethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-[(4-bromophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-4,5-dimethyl-1H-pyrimidin-6-one
PubChem CID136864742
Molecular FormulaC16H15BrN6O2
Molecular Weight403.24 g/mol
Exact Mass402.04
IUPAC Name2-[4-[(4-bromophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-4,5-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(-n2[nH]c(C)c(/N=N/c3ccc(Br)cc3)c2=O)[nH]c(=O)c1C
InChIInChI=1S/C16H15BrN6O2/c1-8-9(2)18-16(19-14(8)24)23-15(25)13(10(3)22-23)21-20-12-6-4-11(17)5-7-12/h4-7,22H,1-3H3,(H,18,19,24)/b21-20+
InChIKeyCQPIDGLGRQXDDN-QZQOTICOSA-N
XLogP3.35
TPSA108.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.24
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[4-[[4-(dimethylamino)phenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 136864762
5-butyl-4-methyl-2-[5-methyl-4-[(4-methylphenyl)diazenyl]-3-oxo-1H-pyrazol-2-yl]-1H-pyrimidin-6-one
CID 136864735
5-butyl-4-methyl-2-(5-methyl-3-oxo-4-phenyldiazenyl-1H-pyrazol-2-yl)-1H-pyrimidin-6-one
CID 136864725
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
4-[(4-bromophenyl)diazenyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 1492548
4-[(4-bromophenyl)diazenyl]-2-(4-ethoxy-5-ethyl-6-methylpyrimidin-2-yl)-5-methyl-1H-pyrazol-3-one
CID 136864900
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(4-fluorophenyl)diazenyl]-5-methyl-1H-pyrazol-3-one
CID 3988169
5-[(4-bromophenyl)diazenyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 137274070
4-[(4-bromophenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one
CID 3931564
2-(5-ethyl-4-methoxy-6-methylpyrimidin-2-yl)-5-methyl-4-[(4-methylphenyl)diazenyl]-1H-pyrazol-3-one
CID 136864869
4-[(4-hydroxyphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 811786
2-(4-chloro-5-ethyl-6-methylpyrimidin-2-yl)-5-methyl-4-[(4-methylphenyl)diazenyl]-1H-pyrazol-3-one
CID 136864868

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-bromophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-4,5-dimethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-[(4-bromophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-4,5-dimethyl-1H-pyrimidin-6-one (CID 136864742) is 2-[4-[(4-bromophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-4,5-dimethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-[(4-bromophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-4,5-dimethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-[(4-bromophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-4,5-dimethyl-1H-pyrimidin-6-one is Cc1nc(-n2[nH]c(C)c(/N=N/c3ccc(Br)cc3)c2=O)[nH]c(=O)c1C.
What is the InChIKey of 2-[4-[(4-bromophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-4,5-dimethyl-1H-pyrimidin-6-one?
The InChIKey is CQPIDGLGRQXDDN-QZQOTICOSA-N. The full InChI is InChI=1S/C16H15BrN6O2/c1-8-9(2)18-16(19-14(8)24)23-15(25)13(10(3)22-23)21-20-12-6-4-11(17)5-7-12/h4-7,22H,1-3H3,(H,18,19,24)/b21-20+.
What are the key properties of 2-[4-[(4-bromophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-4,5-dimethyl-1H-pyrimidin-6-one?
2-[4-[(4-bromophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-4,5-dimethyl-1H-pyrimidin-6-one has a molecular weight of 403.24 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-bromophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-4,5-dimethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136864742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).