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

C30H22N16O4 — CID 58120822

IUPAC2-[(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
SMILES[C-]#[N+]c1cnn(-c2ncccn2)c1/N=N/C(C(C)=O)C(=O)Nc1ccc(NC(=O)C(/N=N/c2c(C#N)cnn2-c2ncccn2)C(C)=O)cc1
InChIInChI=1S/C30H22N16O4/c1-17(47)23(41-43-25-19(14-31)15-37-45(25)29-33-10-4-11-34-29)27(49)39-20-6-8-21(9-7-20)40-28(50)24(18(2)48)42-44-26-22(32-3)16-38-46(26)30-35-12-5-13-36-30/h4-13,15-16,23-24H,1-2H3,(H,39,49)(H,40,50)/b43-41+,44-42+
InChIKeyJVZHFOMTZLGNCQ-CHQNLTHESA-N
MW670.61 g/mol
LogP3.42
Rot. Bonds12

About 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

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 (PubChem CID 58120822) has the molecular formula C30H22N16O4 and a molecular weight of 670.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID58120822
Molecular FormulaC30H22N16O4
Molecular Weight670.61 g/mol
Exact Mass670.20
IUPAC Name2-[(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
SMILES[C-]#[N+]c1cnn(-c2ncccn2)c1/N=N/C(C(C)=O)C(=O)Nc1ccc(NC(=O)C(/N=N/c2c(C#N)cnn2-c2ncccn2)C(C)=O)cc1
InChIInChI=1S/C30H22N16O4/c1-17(47)23(41-43-25-19(14-31)15-37-45(25)29-33-10-4-11-34-29)27(49)39-20-6-8-21(9-7-20)40-28(50)24(18(2)48)42-44-26-22(32-3)16-38-46(26)30-35-12-5-13-36-30/h4-13,15-16,23-24H,1-2H3,(H,39,49)(H,40,50)/b43-41+,44-42+
InChIKeyJVZHFOMTZLGNCQ-CHQNLTHESA-N
XLogP3.42
TPSA257.13 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.61
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1cnn(-c2ncccn2)c1/N=N/C(C(C)=O)C(=O)Nc1ccc(NC(=O)C(/N=N/c2c(C#N)cnn2-c2ncccn2)C(C)=O)cc1.
What is the InChIKey of 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?
The InChIKey is JVZHFOMTZLGNCQ-CHQNLTHESA-N. The full InChI is InChI=1S/C30H22N16O4/c1-17(47)23(41-43-25-19(14-31)15-37-45(25)29-33-10-4-11-34-29)27(49)39-20-6-8-21(9-7-20)40-28(50)24(18(2)48)42-44-26-22(32-3)16-38-46(26)30-35-12-5-13-36-30/h4-13,15-16,23-24H,1-2H3,(H,39,49)(H,40,50)/b43-41+,44-42+.
What are the key properties of 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?
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 has a molecular weight of 670.61 g/mol, XLogP of 3.42, 12 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58120822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).