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

C26H21N7O3 — CID 58120878

IUPAC2-[(4-cyano-3-phenyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide
SMILESCOc1ccccc1NC(=O)C(/N=N/c1c(C#N)c(-c2ccccc2)nn1-c1ccccn1)C(C)=O
InChIInChI=1S/C26H21N7O3/c1-17(34)23(26(35)29-20-12-6-7-13-21(20)36-2)30-31-25-19(16-27)24(18-10-4-3-5-11-18)32-33(25)22-14-8-9-15-28-22/h3-15,23H,1-2H3,(H,29,35)/b31-30+
InChIKeyXFRGQSRDGOSYSK-NVQSTNCTSA-N
MW479.50 g/mol
LogP4.49
Rot. Bonds8

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

2-[(4-cyano-3-phenyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide (PubChem CID 58120878) has the molecular formula C26H21N7O3 and a molecular weight of 479.50 g/mol. Its IUPAC name is 2-[(4-cyano-3-phenyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide.

Molecular Properties

Compound Name2-[(4-cyano-3-phenyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide
PubChem CID58120878
Molecular FormulaC26H21N7O3
Molecular Weight479.50 g/mol
Exact Mass479.17
IUPAC Name2-[(4-cyano-3-phenyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide
SMILESCOc1ccccc1NC(=O)C(/N=N/c1c(C#N)c(-c2ccccc2)nn1-c1ccccn1)C(C)=O
InChIInChI=1S/C26H21N7O3/c1-17(34)23(26(35)29-20-12-6-7-13-21(20)36-2)30-31-25-19(16-27)24(18-10-4-3-5-11-18)32-33(25)22-14-8-9-15-28-22/h3-15,23H,1-2H3,(H,29,35)/b31-30+
InChIKeyXFRGQSRDGOSYSK-NVQSTNCTSA-N
XLogP4.49
TPSA134.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 54.49
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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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-3-phenyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide?
The IUPAC name of 2-[(4-cyano-3-phenyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide (CID 58120878) is 2-[(4-cyano-3-phenyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide.
What is the SMILES notation for 2-[(4-cyano-3-phenyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide?
The canonical SMILES for 2-[(4-cyano-3-phenyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide is COc1ccccc1NC(=O)C(/N=N/c1c(C#N)c(-c2ccccc2)nn1-c1ccccn1)C(C)=O.
What is the InChIKey of 2-[(4-cyano-3-phenyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide?
The InChIKey is XFRGQSRDGOSYSK-NVQSTNCTSA-N. The full InChI is InChI=1S/C26H21N7O3/c1-17(34)23(26(35)29-20-12-6-7-13-21(20)36-2)30-31-25-19(16-27)24(18-10-4-3-5-11-18)32-33(25)22-14-8-9-15-28-22/h3-15,23H,1-2H3,(H,29,35)/b31-30+.
What are the key properties of 2-[(4-cyano-3-phenyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide?
2-[(4-cyano-3-phenyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide has a molecular weight of 479.50 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-3-phenyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide is sourced from PubChem (CID 58120878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).