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

C18H19ClN6O — CID 136864868

IUPAC2-(4-chloro-5-ethyl-6-methylpyrimidin-2-yl)-5-methyl-4-[(4-methylphenyl)diazenyl]-1H-pyrazol-3-one
SMILESCCc1c(C)nc(-n2[nH]c(C)c(/N=N/c3ccc(C)cc3)c2=O)nc1Cl
InChIInChI=1S/C18H19ClN6O/c1-5-14-11(3)20-18(21-16(14)19)25-17(26)15(12(4)24-25)23-22-13-8-6-10(2)7-9-13/h6-9,24H,5H2,1-4H3/b23-22+
InChIKeyRBUJUIGIIQOOGM-GHVJWSGMSA-N
MW370.84 g/mol
LogP4.51
Rot. Bonds4

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

2-(4-chloro-5-ethyl-6-methylpyrimidin-2-yl)-5-methyl-4-[(4-methylphenyl)diazenyl]-1H-pyrazol-3-one (PubChem CID 136864868) has the molecular formula C18H19ClN6O and a molecular weight of 370.84 g/mol. Its IUPAC name is 2-(4-chloro-5-ethyl-6-methylpyrimidin-2-yl)-5-methyl-4-[(4-methylphenyl)diazenyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-chloro-5-ethyl-6-methylpyrimidin-2-yl)-5-methyl-4-[(4-methylphenyl)diazenyl]-1H-pyrazol-3-one
PubChem CID136864868
Molecular FormulaC18H19ClN6O
Molecular Weight370.84 g/mol
Exact Mass370.13
IUPAC Name2-(4-chloro-5-ethyl-6-methylpyrimidin-2-yl)-5-methyl-4-[(4-methylphenyl)diazenyl]-1H-pyrazol-3-one
SMILESCCc1c(C)nc(-n2[nH]c(C)c(/N=N/c3ccc(C)cc3)c2=O)nc1Cl
InChIInChI=1S/C18H19ClN6O/c1-5-14-11(3)20-18(21-16(14)19)25-17(26)15(12(4)24-25)23-22-13-8-6-10(2)7-9-13/h6-9,24H,5H2,1-4H3/b23-22+
InChIKeyRBUJUIGIIQOOGM-GHVJWSGMSA-N
XLogP4.51
TPSA88.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 54.51
H-Bond Donors ≤ 51
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-(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]-2-(4-ethoxy-5-ethyl-6-methylpyrimidin-2-yl)-5-methyl-1H-pyrazol-3-one
CID 136864900
5-butyl-4-methyl-2-[5-methyl-4-[(4-methylphenyl)diazenyl]-3-oxo-1H-pyrazol-2-yl]-1H-pyrimidin-6-one
CID 136864735
4-[[2-(4-chloro-6-methylpyrimidin-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoic acid
CID 136864907
4-[(4-ethylphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 135604011
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
2-[4-[(4-bromophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 136864742
2-(4-methoxy-6-methylpyrimidin-2-yl)-5-methyl-4-[(4-nitrophenyl)diazenyl]-1H-pyrazol-3-one
CID 136864938
4-[[5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoic acid
CID 4311906
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 2-(4-chloro-5-ethyl-6-methylpyrimidin-2-yl)-5-methyl-4-[(4-methylphenyl)diazenyl]-1H-pyrazol-3-one?
The IUPAC name of 2-(4-chloro-5-ethyl-6-methylpyrimidin-2-yl)-5-methyl-4-[(4-methylphenyl)diazenyl]-1H-pyrazol-3-one (CID 136864868) is 2-(4-chloro-5-ethyl-6-methylpyrimidin-2-yl)-5-methyl-4-[(4-methylphenyl)diazenyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-chloro-5-ethyl-6-methylpyrimidin-2-yl)-5-methyl-4-[(4-methylphenyl)diazenyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-chloro-5-ethyl-6-methylpyrimidin-2-yl)-5-methyl-4-[(4-methylphenyl)diazenyl]-1H-pyrazol-3-one is CCc1c(C)nc(-n2[nH]c(C)c(/N=N/c3ccc(C)cc3)c2=O)nc1Cl.
What is the InChIKey of 2-(4-chloro-5-ethyl-6-methylpyrimidin-2-yl)-5-methyl-4-[(4-methylphenyl)diazenyl]-1H-pyrazol-3-one?
The InChIKey is RBUJUIGIIQOOGM-GHVJWSGMSA-N. The full InChI is InChI=1S/C18H19ClN6O/c1-5-14-11(3)20-18(21-16(14)19)25-17(26)15(12(4)24-25)23-22-13-8-6-10(2)7-9-13/h6-9,24H,5H2,1-4H3/b23-22+.
What are the key properties of 2-(4-chloro-5-ethyl-6-methylpyrimidin-2-yl)-5-methyl-4-[(4-methylphenyl)diazenyl]-1H-pyrazol-3-one?
2-(4-chloro-5-ethyl-6-methylpyrimidin-2-yl)-5-methyl-4-[(4-methylphenyl)diazenyl]-1H-pyrazol-3-one has a molecular weight of 370.84 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-5-ethyl-6-methylpyrimidin-2-yl)-5-methyl-4-[(4-methylphenyl)diazenyl]-1H-pyrazol-3-one is sourced from PubChem (CID 136864868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).