2-(4-methoxy-6-methylpyrimidin-2-yl)-5-methyl-4-[(4-nitrophenyl)diazenyl]-1H-pyrazol-3-one

C16H15N7O4 — CID 136864938

IUPAC2-(4-methoxy-6-methylpyrimidin-2-yl)-5-methyl-4-[(4-nitrophenyl)diazenyl]-1H-pyrazol-3-one
SMILESCOc1cc(C)nc(-n2[nH]c(C)c(/N=N/c3ccc([N+](=O)[O-])cc3)c2=O)n1
InChIInChI=1S/C16H15N7O4/c1-9-8-13(27-3)18-16(17-9)22-15(24)14(10(2)21-22)20-19-11-4-6-12(7-5-11)23(25)26/h4-8,21H,1-3H3/b20-19+
InChIKeyODTCBFJAIUDOOL-FMQUCBEESA-N
MW369.34 g/mol
LogP2.90
Rot. Bonds5

About 2-(4-methoxy-6-methylpyrimidin-2-yl)-5-methyl-4-[(4-nitrophenyl)diazenyl]-1H-pyrazol-3-one

2-(4-methoxy-6-methylpyrimidin-2-yl)-5-methyl-4-[(4-nitrophenyl)diazenyl]-1H-pyrazol-3-one (PubChem CID 136864938) has the molecular formula C16H15N7O4 and a molecular weight of 369.34 g/mol. Its IUPAC name is 2-(4-methoxy-6-methylpyrimidin-2-yl)-5-methyl-4-[(4-nitrophenyl)diazenyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-methoxy-6-methylpyrimidin-2-yl)-5-methyl-4-[(4-nitrophenyl)diazenyl]-1H-pyrazol-3-one
PubChem CID136864938
Molecular FormulaC16H15N7O4
Molecular Weight369.34 g/mol
Exact Mass369.12
IUPAC Name2-(4-methoxy-6-methylpyrimidin-2-yl)-5-methyl-4-[(4-nitrophenyl)diazenyl]-1H-pyrazol-3-one
SMILESCOc1cc(C)nc(-n2[nH]c(C)c(/N=N/c3ccc([N+](=O)[O-])cc3)c2=O)n1
InChIInChI=1S/C16H15N7O4/c1-9-8-13(27-3)18-16(17-9)22-15(24)14(10(2)21-22)20-19-11-4-6-12(7-5-11)23(25)26/h4-8,21H,1-3H3/b20-19+
InChIKeyODTCBFJAIUDOOL-FMQUCBEESA-N
XLogP2.90
TPSA140.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzonitrile
CID 3109451
3-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoate
CID 135789084
5-methyl-4-[(4-nitrophenyl)diazenyl]-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one
CID 3939931
4-[[2-(4-chloro-6-methylpyrimidin-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoic acid
CID 136864907
5-methyl-4-[(4-nitrophenyl)diazenyl]-3-oxo-1H-pyrazole-2-carbothioamide
CID 3743456
4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide
CID 136857488
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
4-[(4-bromophenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one
CID 3931564
5-methyl-4-[(4-nitrophenyl)diazenyl]-1,2-dihydropyrazol-3-one
CID 5113368
(3,5-dimethyl-1H-pyrazol-4-yl)-(4-nitrophenyl)diazene
CID 155272345
5-methyl-4-[(4-methyl-3-nitrophenyl)diazenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one
CID 4311908

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-6-methylpyrimidin-2-yl)-5-methyl-4-[(4-nitrophenyl)diazenyl]-1H-pyrazol-3-one?
The IUPAC name of 2-(4-methoxy-6-methylpyrimidin-2-yl)-5-methyl-4-[(4-nitrophenyl)diazenyl]-1H-pyrazol-3-one (CID 136864938) is 2-(4-methoxy-6-methylpyrimidin-2-yl)-5-methyl-4-[(4-nitrophenyl)diazenyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-methoxy-6-methylpyrimidin-2-yl)-5-methyl-4-[(4-nitrophenyl)diazenyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-methoxy-6-methylpyrimidin-2-yl)-5-methyl-4-[(4-nitrophenyl)diazenyl]-1H-pyrazol-3-one is COc1cc(C)nc(-n2[nH]c(C)c(/N=N/c3ccc([N+](=O)[O-])cc3)c2=O)n1.
What is the InChIKey of 2-(4-methoxy-6-methylpyrimidin-2-yl)-5-methyl-4-[(4-nitrophenyl)diazenyl]-1H-pyrazol-3-one?
The InChIKey is ODTCBFJAIUDOOL-FMQUCBEESA-N. The full InChI is InChI=1S/C16H15N7O4/c1-9-8-13(27-3)18-16(17-9)22-15(24)14(10(2)21-22)20-19-11-4-6-12(7-5-11)23(25)26/h4-8,21H,1-3H3/b20-19+.
What are the key properties of 2-(4-methoxy-6-methylpyrimidin-2-yl)-5-methyl-4-[(4-nitrophenyl)diazenyl]-1H-pyrazol-3-one?
2-(4-methoxy-6-methylpyrimidin-2-yl)-5-methyl-4-[(4-nitrophenyl)diazenyl]-1H-pyrazol-3-one has a molecular weight of 369.34 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-6-methylpyrimidin-2-yl)-5-methyl-4-[(4-nitrophenyl)diazenyl]-1H-pyrazol-3-one is sourced from PubChem (CID 136864938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).