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

C18H19ClN6O2 — CID 136864884

IUPAC4-[(4-chlorophenyl)diazenyl]-2-(5-ethyl-4-methoxy-6-methylpyrimidin-2-yl)-5-methyl-1H-pyrazol-3-one
SMILESCCc1c(C)nc(-n2[nH]c(C)c(/N=N/c3ccc(Cl)cc3)c2=O)nc1OC
InChIInChI=1S/C18H19ClN6O2/c1-5-14-10(2)20-18(21-16(14)27-4)25-17(26)15(11(3)24-25)23-22-13-8-6-12(19)7-9-13/h6-9,24H,5H2,1-4H3/b23-22+
InChIKeyYKIPLVFBNPYQTG-GHVJWSGMSA-N
MW386.84 g/mol
LogP4.21
Rot. Bonds5

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

4-[(4-chlorophenyl)diazenyl]-2-(5-ethyl-4-methoxy-6-methylpyrimidin-2-yl)-5-methyl-1H-pyrazol-3-one (PubChem CID 136864884) has the molecular formula C18H19ClN6O2 and a molecular weight of 386.84 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)diazenyl]-2-(5-ethyl-4-methoxy-6-methylpyrimidin-2-yl)-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)diazenyl]-2-(5-ethyl-4-methoxy-6-methylpyrimidin-2-yl)-5-methyl-1H-pyrazol-3-one
PubChem CID136864884
Molecular FormulaC18H19ClN6O2
Molecular Weight386.84 g/mol
Exact Mass386.13
IUPAC Name4-[(4-chlorophenyl)diazenyl]-2-(5-ethyl-4-methoxy-6-methylpyrimidin-2-yl)-5-methyl-1H-pyrazol-3-one
SMILESCCc1c(C)nc(-n2[nH]c(C)c(/N=N/c3ccc(Cl)cc3)c2=O)nc1OC
InChIInChI=1S/C18H19ClN6O2/c1-5-14-10(2)20-18(21-16(14)27-4)25-17(26)15(11(3)24-25)23-22-13-8-6-12(19)7-9-13/h6-9,24H,5H2,1-4H3/b23-22+
InChIKeyYKIPLVFBNPYQTG-GHVJWSGMSA-N
XLogP4.21
TPSA97.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 54.21
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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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)diazenyl]-2-(5-ethyl-4-methoxy-6-methylpyrimidin-2-yl)-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(4-chlorophenyl)diazenyl]-2-(5-ethyl-4-methoxy-6-methylpyrimidin-2-yl)-5-methyl-1H-pyrazol-3-one (CID 136864884) is 4-[(4-chlorophenyl)diazenyl]-2-(5-ethyl-4-methoxy-6-methylpyrimidin-2-yl)-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(4-chlorophenyl)diazenyl]-2-(5-ethyl-4-methoxy-6-methylpyrimidin-2-yl)-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(4-chlorophenyl)diazenyl]-2-(5-ethyl-4-methoxy-6-methylpyrimidin-2-yl)-5-methyl-1H-pyrazol-3-one is CCc1c(C)nc(-n2[nH]c(C)c(/N=N/c3ccc(Cl)cc3)c2=O)nc1OC.
What is the InChIKey of 4-[(4-chlorophenyl)diazenyl]-2-(5-ethyl-4-methoxy-6-methylpyrimidin-2-yl)-5-methyl-1H-pyrazol-3-one?
The InChIKey is YKIPLVFBNPYQTG-GHVJWSGMSA-N. The full InChI is InChI=1S/C18H19ClN6O2/c1-5-14-10(2)20-18(21-16(14)27-4)25-17(26)15(11(3)24-25)23-22-13-8-6-12(19)7-9-13/h6-9,24H,5H2,1-4H3/b23-22+.
What are the key properties of 4-[(4-chlorophenyl)diazenyl]-2-(5-ethyl-4-methoxy-6-methylpyrimidin-2-yl)-5-methyl-1H-pyrazol-3-one?
4-[(4-chlorophenyl)diazenyl]-2-(5-ethyl-4-methoxy-6-methylpyrimidin-2-yl)-5-methyl-1H-pyrazol-3-one has a molecular weight of 386.84 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)diazenyl]-2-(5-ethyl-4-methoxy-6-methylpyrimidin-2-yl)-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 136864884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).