2-[[4-cyano-1-(4,6-dimethylpyrimidin-2-yl)pyrazol-5-yl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide

C21H20N8O3 — CID 58120845

IUPAC2-[[4-cyano-1-(4,6-dimethylpyrimidin-2-yl)pyrazol-5-yl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide
SMILESCOc1ccccc1NC(=O)C(/N=N/c1c(C#N)cnn1-c1nc(C)cc(C)n1)C(C)=O
InChIInChI=1S/C21H20N8O3/c1-12-9-13(2)25-21(24-12)29-19(15(10-22)11-23-29)28-27-18(14(3)30)20(31)26-16-7-5-6-8-17(16)32-4/h5-9,11,18H,1-4H3,(H,26,31)/b28-27+
InChIKeyMDVLPZGFBRLSCP-BYYHNAKLSA-N
MW432.44 g/mol
LogP2.84
Rot. Bonds7

About 2-[[4-cyano-1-(4,6-dimethylpyrimidin-2-yl)pyrazol-5-yl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide

2-[[4-cyano-1-(4,6-dimethylpyrimidin-2-yl)pyrazol-5-yl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide (PubChem CID 58120845) has the molecular formula C21H20N8O3 and a molecular weight of 432.44 g/mol. Its IUPAC name is 2-[[4-cyano-1-(4,6-dimethylpyrimidin-2-yl)pyrazol-5-yl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide.

Molecular Properties

Compound Name2-[[4-cyano-1-(4,6-dimethylpyrimidin-2-yl)pyrazol-5-yl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide
PubChem CID58120845
Molecular FormulaC21H20N8O3
Molecular Weight432.44 g/mol
Exact Mass432.17
IUPAC Name2-[[4-cyano-1-(4,6-dimethylpyrimidin-2-yl)pyrazol-5-yl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide
SMILESCOc1ccccc1NC(=O)C(/N=N/c1c(C#N)cnn1-c1nc(C)cc(C)n1)C(C)=O
InChIInChI=1S/C21H20N8O3/c1-12-9-13(2)25-21(24-12)29-19(15(10-22)11-23-29)28-27-18(14(3)30)20(31)26-16-7-5-6-8-17(16)32-4/h5-9,11,18H,1-4H3,(H,26,31)/b28-27+
InChIKeyMDVLPZGFBRLSCP-BYYHNAKLSA-N
XLogP2.84
TPSA147.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazol-5-yl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide
CID 58120809
2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-(2-methylphenyl)-3-oxobutanamide
CID 58120891
N-(2-methoxyphenyl)-2-[(4-methylsulfonyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanamide
CID 58120852
1-[4-cyano-1-(4,6-dimethylpyrimidin-2-yl)pyrazol-5-yl]-3-phenylurea
CID 17067816
N-(2-methoxyphenyl)-2-[[2-nitro-4-(trioxidanylsulfanyl)phenyl]diazenyl]-3-oxobutanamide
CID 58587331
(2S)-2-[[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide
CID 98517911
2-(4-cyano-5-methyltriazol-1-yl)-N-(2-methoxyphenyl)propanamide
CID 82202032
2-(2-cyanoanilino)-N-(2-methoxyphenyl)-6-methylpyrimidine-4-carboxamide
CID 109337478
1-(4-bromo-2-cyanophenyl)-3-(2-methoxyphenyl)urea
CID 82695331
N-[5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-pyrimidin-2-yloxyphenyl]acetamide
CID 58120875
3-cyano-N-(2-methoxyphenyl)-2-methylpropanamide
CID 82114035
dimethyl 5-[[1-[2-(2-hydroxyethoxy)anilino]-1,3-dioxobutan-2-yl]diazenyl]benzene-1,3-dicarboxylate
CID 91416009

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyano-1-(4,6-dimethylpyrimidin-2-yl)pyrazol-5-yl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide?
The IUPAC name of 2-[[4-cyano-1-(4,6-dimethylpyrimidin-2-yl)pyrazol-5-yl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide (CID 58120845) is 2-[[4-cyano-1-(4,6-dimethylpyrimidin-2-yl)pyrazol-5-yl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide.
What is the SMILES notation for 2-[[4-cyano-1-(4,6-dimethylpyrimidin-2-yl)pyrazol-5-yl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide?
The canonical SMILES for 2-[[4-cyano-1-(4,6-dimethylpyrimidin-2-yl)pyrazol-5-yl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide is COc1ccccc1NC(=O)C(/N=N/c1c(C#N)cnn1-c1nc(C)cc(C)n1)C(C)=O.
What is the InChIKey of 2-[[4-cyano-1-(4,6-dimethylpyrimidin-2-yl)pyrazol-5-yl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide?
The InChIKey is MDVLPZGFBRLSCP-BYYHNAKLSA-N. The full InChI is InChI=1S/C21H20N8O3/c1-12-9-13(2)25-21(24-12)29-19(15(10-22)11-23-29)28-27-18(14(3)30)20(31)26-16-7-5-6-8-17(16)32-4/h5-9,11,18H,1-4H3,(H,26,31)/b28-27+.
What are the key properties of 2-[[4-cyano-1-(4,6-dimethylpyrimidin-2-yl)pyrazol-5-yl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide?
2-[[4-cyano-1-(4,6-dimethylpyrimidin-2-yl)pyrazol-5-yl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide has a molecular weight of 432.44 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyano-1-(4,6-dimethylpyrimidin-2-yl)pyrazol-5-yl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide is sourced from PubChem (CID 58120845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).