2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-(2-methylphenyl)-3-oxobutanamide

C19H16N8O2 — CID 58120891

IUPAC2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-(2-methylphenyl)-3-oxobutanamide
SMILESCC(=O)C(/N=N/c1c(C#N)cnn1-c1ncccn1)C(=O)Nc1ccccc1C
InChIInChI=1S/C19H16N8O2/c1-12-6-3-4-7-15(12)24-18(29)16(13(2)28)25-26-17-14(10-20)11-23-27(17)19-21-8-5-9-22-19/h3-9,11,16H,1-2H3,(H,24,29)/b26-25+
InChIKeyQMSVKXBSLPCUSK-OCEACIFDSA-N
MW388.39 g/mol
LogP2.52
Rot. Bonds6

About 2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-(2-methylphenyl)-3-oxobutanamide

2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-(2-methylphenyl)-3-oxobutanamide (PubChem CID 58120891) has the molecular formula C19H16N8O2 and a molecular weight of 388.39 g/mol. Its IUPAC name is 2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-(2-methylphenyl)-3-oxobutanamide.

Molecular Properties

Compound Name2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-(2-methylphenyl)-3-oxobutanamide
PubChem CID58120891
Molecular FormulaC19H16N8O2
Molecular Weight388.39 g/mol
Exact Mass388.14
IUPAC Name2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-(2-methylphenyl)-3-oxobutanamide
SMILESCC(=O)C(/N=N/c1c(C#N)cnn1-c1ncccn1)C(=O)Nc1ccccc1C
InChIInChI=1S/C19H16N8O2/c1-12-6-3-4-7-15(12)24-18(29)16(13(2)28)25-26-17-14(10-20)11-23-27(17)19-21-8-5-9-22-19/h3-9,11,16H,1-2H3,(H,24,29)/b26-25+
InChIKeyQMSVKXBSLPCUSK-OCEACIFDSA-N
XLogP2.52
TPSA138.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-[4-[[2-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanoyl]amino]phenyl]-3-oxobutanamide
CID 58120822
2-[[4-cyano-1-(4,6-dimethylpyrimidin-2-yl)pyrazol-5-yl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide
CID 58120845
2-[[4-cyano-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazol-5-yl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide
CID 58120809
N-[5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-pyrimidin-2-yloxyphenyl]acetamide
CID 58120875
N-(2-methoxyphenyl)-2-[(4-methylsulfonyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanamide
CID 58120852
N-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)-2-methylbenzamide
CID 108738088
1-pyrimidin-2-yl-5-[[2,4,6-tris(methylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile
CID 89009909
N-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)-2-ethylbutanamide
CID 108738040
N-[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-5-(dimethylamino)phenyl]methanesulfonamide
CID 58120851
4-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-nitrobenzenesulfonic acid
CID 21115874
4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-phenyl-3-pyrimidin-2-yloxyanthracene-2-carboxamide
CID 163907161
(2S)-2-[[2-chloro-4-[3-chloro-4-[[(2S)-1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]phenyl]diazenyl]-N-(2,4-dimethylphenyl)-3-oxobutanamide
CID 99649677

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-(2-methylphenyl)-3-oxobutanamide?
The IUPAC name of 2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-(2-methylphenyl)-3-oxobutanamide (CID 58120891) is 2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-(2-methylphenyl)-3-oxobutanamide.
What is the SMILES notation for 2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-(2-methylphenyl)-3-oxobutanamide?
The canonical SMILES for 2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-(2-methylphenyl)-3-oxobutanamide is CC(=O)C(/N=N/c1c(C#N)cnn1-c1ncccn1)C(=O)Nc1ccccc1C.
What is the InChIKey of 2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-(2-methylphenyl)-3-oxobutanamide?
The InChIKey is QMSVKXBSLPCUSK-OCEACIFDSA-N. The full InChI is InChI=1S/C19H16N8O2/c1-12-6-3-4-7-15(12)24-18(29)16(13(2)28)25-26-17-14(10-20)11-23-27(17)19-21-8-5-9-22-19/h3-9,11,16H,1-2H3,(H,24,29)/b26-25+.
What are the key properties of 2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-(2-methylphenyl)-3-oxobutanamide?
2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-(2-methylphenyl)-3-oxobutanamide has a molecular weight of 388.39 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-(2-methylphenyl)-3-oxobutanamide is sourced from PubChem (CID 58120891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).