1-benzyl-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-6-hydroxypyrimidine-2,4-dione

C22H20N6O4 — CID 1040374

IUPAC1-benzyl-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-6-hydroxypyrimidine-2,4-dione
SMILESCc1c(/N=N/c2c(O)n(Cc3ccccc3)c(=O)[nH]c2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H20N6O4/c1-14-17(21(31)28(26(14)2)16-11-7-4-8-12-16)24-25-18-19(29)23-22(32)27(20(18)30)13-15-9-5-3-6-10-15/h3-12,30H,13H2,1-2H3,(H,23,29,32)/b25-24+
InChIKeyOBCDWQHIJGSWFH-OCOZRVBESA-N
MW432.44 g/mol
LogP2.50
Rot. Bonds5

About 1-benzyl-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-6-hydroxypyrimidine-2,4-dione

1-benzyl-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 1040374) has the molecular formula C22H20N6O4 and a molecular weight of 432.44 g/mol. Its IUPAC name is 1-benzyl-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-benzyl-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-6-hydroxypyrimidine-2,4-dione
PubChem CID1040374
Molecular FormulaC22H20N6O4
Molecular Weight432.44 g/mol
Exact Mass432.15
IUPAC Name1-benzyl-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-6-hydroxypyrimidine-2,4-dione
SMILESCc1c(/N=N/c2c(O)n(Cc3ccccc3)c(=O)[nH]c2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H20N6O4/c1-14-17(21(31)28(26(14)2)16-11-7-4-8-12-16)24-25-18-19(29)23-22(32)27(20(18)30)13-15-9-5-3-6-10-15/h3-12,30H,13H2,1-2H3,(H,23,29,32)/b25-24+
InChIKeyOBCDWQHIJGSWFH-OCOZRVBESA-N
XLogP2.50
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-benzyl-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-6-hydroxypyrimidine-2,4-dione (CID 1040374) is 1-benzyl-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-benzyl-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-benzyl-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-6-hydroxypyrimidine-2,4-dione is Cc1c(/N=N/c2c(O)n(Cc3ccccc3)c(=O)[nH]c2=O)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 1-benzyl-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is OBCDWQHIJGSWFH-OCOZRVBESA-N. The full InChI is InChI=1S/C22H20N6O4/c1-14-17(21(31)28(26(14)2)16-11-7-4-8-12-16)24-25-18-19(29)23-22(32)27(20(18)30)13-15-9-5-3-6-10-15/h3-12,30H,13H2,1-2H3,(H,23,29,32)/b25-24+.
What are the key properties of 1-benzyl-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-6-hydroxypyrimidine-2,4-dione?
1-benzyl-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 432.44 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 1040374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).