5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-2-hydroxy-1-(3-hydroxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile

C21H22N6O4 — CID 3710317

IUPAC5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-2-hydroxy-1-(3-hydroxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile
SMILESCc1c(C#N)c(O)n(CCCO)c(=O)c1/N=N/c1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C21H22N6O4/c1-13-16(12-22)19(29)26(10-7-11-28)20(30)17(13)23-24-18-14(2)25(3)27(21(18)31)15-8-5-4-6-9-15/h4-6,8-9,28-29H,7,10-11H2,1-3H3/b24-23+
InChIKeyIDFXAIZYWHAAAZ-WCWDXBQESA-N
MW422.45 g/mol
LogP2.33
Rot. Bonds6

About 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-2-hydroxy-1-(3-hydroxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile

5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-2-hydroxy-1-(3-hydroxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile (PubChem CID 3710317) has the molecular formula C21H22N6O4 and a molecular weight of 422.45 g/mol. Its IUPAC name is 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-2-hydroxy-1-(3-hydroxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-2-hydroxy-1-(3-hydroxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile
PubChem CID3710317
Molecular FormulaC21H22N6O4
Molecular Weight422.45 g/mol
Exact Mass422.17
IUPAC Name5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-2-hydroxy-1-(3-hydroxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile
SMILESCc1c(C#N)c(O)n(CCCO)c(=O)c1/N=N/c1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C21H22N6O4/c1-13-16(12-22)19(29)26(10-7-11-28)20(30)17(13)23-24-18-14(2)25(3)27(21(18)31)15-8-5-4-6-9-15/h4-6,8-9,28-29H,7,10-11H2,1-3H3/b24-23+
InChIKeyIDFXAIZYWHAAAZ-WCWDXBQESA-N
XLogP2.33
TPSA137.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-2-hydroxy-1-(3-hydroxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile?
The IUPAC name of 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-2-hydroxy-1-(3-hydroxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile (CID 3710317) is 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-2-hydroxy-1-(3-hydroxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-2-hydroxy-1-(3-hydroxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-2-hydroxy-1-(3-hydroxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile is Cc1c(C#N)c(O)n(CCCO)c(=O)c1/N=N/c1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-2-hydroxy-1-(3-hydroxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile?
The InChIKey is IDFXAIZYWHAAAZ-WCWDXBQESA-N. The full InChI is InChI=1S/C21H22N6O4/c1-13-16(12-22)19(29)26(10-7-11-28)20(30)17(13)23-24-18-14(2)25(3)27(21(18)31)15-8-5-4-6-9-15/h4-6,8-9,28-29H,7,10-11H2,1-3H3/b24-23+.
What are the key properties of 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-2-hydroxy-1-(3-hydroxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile?
5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-2-hydroxy-1-(3-hydroxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile has a molecular weight of 422.45 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-2-hydroxy-1-(3-hydroxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile is sourced from PubChem (CID 3710317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).