N-(2-methoxyphenyl)-2-[(4-methylsulfonyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanamide

C20H20N6O5S — CID 58120852

IUPACN-(2-methoxyphenyl)-2-[(4-methylsulfonyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanamide
SMILESCOc1ccccc1NC(=O)C(/N=N/c1c(S(C)(=O)=O)cnn1-c1ccccn1)C(C)=O
InChIInChI=1S/C20H20N6O5S/c1-13(27)18(20(28)23-14-8-4-5-9-15(14)31-2)24-25-19-16(32(3,29)30)12-22-26(19)17-10-6-7-11-21-17/h4-12,18H,1-3H3,(H,23,28)/b25-24+
InChIKeyOYMSXXQUICVNNB-OCOZRVBESA-N
MW456.48 g/mol
LogP2.36
Rot. Bonds8

About N-(2-methoxyphenyl)-2-[(4-methylsulfonyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanamide

N-(2-methoxyphenyl)-2-[(4-methylsulfonyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanamide (PubChem CID 58120852) has the molecular formula C20H20N6O5S and a molecular weight of 456.48 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-2-[(4-methylsulfonyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-2-[(4-methylsulfonyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanamide
PubChem CID58120852
Molecular FormulaC20H20N6O5S
Molecular Weight456.48 g/mol
Exact Mass456.12
IUPAC NameN-(2-methoxyphenyl)-2-[(4-methylsulfonyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanamide
SMILESCOc1ccccc1NC(=O)C(/N=N/c1c(S(C)(=O)=O)cnn1-c1ccccn1)C(C)=O
InChIInChI=1S/C20H20N6O5S/c1-13(27)18(20(28)23-14-8-4-5-9-15(14)31-2)24-25-19-16(32(3,29)30)12-22-26(19)17-10-6-7-11-21-17/h4-12,18H,1-3H3,(H,23,28)/b25-24+
InChIKeyOYMSXXQUICVNNB-OCOZRVBESA-N
XLogP2.36
TPSA144.97 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 52.36
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-(4,6-dimethylpyrimidin-2-yl)pyrazol-5-yl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide
CID 58120845
(2S)-2-[[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide
CID 98517911
2-[[4-cyano-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazol-5-yl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide
CID 58120809
[2-(2-methoxyanilino)-2-oxoethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 46605146
4-methylsulfonyl-1-pyridin-2-ylpyrazol-5-amine
CID 79020335
1-(2-methoxy-5-methylphenyl)-3-[1-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)ethyl]urea
CID 45249374
N-[1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-pyridin-2-ylpiperazine-1-carboxamide
CID 171138978
CID 170844723
CID 170844723
(2S)-2-ethyl-N-(2-methoxyphenyl)-3-oxobutanamide
CID 868013
dimethyl 5-[[1-[2-(2-hydroxyethoxy)anilino]-1,3-dioxobutan-2-yl]diazenyl]benzene-1,3-dicarboxylate
CID 91416009
(3-ethenylphenyl)methyl 3-methoxy-4-[[1-(2-methoxyanilino)-1,3-dioxobutan-2-yl]diazenyl]benzoate
CID 91183875
N-(2-methoxyphenyl)-2-[[2-nitro-4-(trioxidanylsulfanyl)phenyl]diazenyl]-3-oxobutanamide
CID 58587331

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-2-[(4-methylsulfonyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanamide?
The IUPAC name of N-(2-methoxyphenyl)-2-[(4-methylsulfonyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanamide (CID 58120852) is N-(2-methoxyphenyl)-2-[(4-methylsulfonyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanamide.
What is the SMILES notation for N-(2-methoxyphenyl)-2-[(4-methylsulfonyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanamide?
The canonical SMILES for N-(2-methoxyphenyl)-2-[(4-methylsulfonyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanamide is COc1ccccc1NC(=O)C(/N=N/c1c(S(C)(=O)=O)cnn1-c1ccccn1)C(C)=O.
What is the InChIKey of N-(2-methoxyphenyl)-2-[(4-methylsulfonyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanamide?
The InChIKey is OYMSXXQUICVNNB-OCOZRVBESA-N. The full InChI is InChI=1S/C20H20N6O5S/c1-13(27)18(20(28)23-14-8-4-5-9-15(14)31-2)24-25-19-16(32(3,29)30)12-22-26(19)17-10-6-7-11-21-17/h4-12,18H,1-3H3,(H,23,28)/b25-24+.
What are the key properties of N-(2-methoxyphenyl)-2-[(4-methylsulfonyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanamide?
N-(2-methoxyphenyl)-2-[(4-methylsulfonyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanamide has a molecular weight of 456.48 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-2-[(4-methylsulfonyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanamide is sourced from PubChem (CID 58120852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).