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

C21H17BrN6O4 — CID 1040375

IUPAC1-(4-bromophenyl)-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-6-hydroxypyrimidine-2,4-dione
SMILESCc1c(/N=N/c2c(O)n(-c3ccc(Br)cc3)c(=O)[nH]c2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H17BrN6O4/c1-12-16(20(31)28(26(12)2)15-6-4-3-5-7-15)24-25-17-18(29)23-21(32)27(19(17)30)14-10-8-13(22)9-11-14/h3-11,30H,1-2H3,(H,23,29,32)/b25-24+
InChIKeyZPZRMQHKTZMRQL-OCOZRVBESA-N
MW497.31 g/mol
LogP3.21
Rot. Bonds4

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

1-(4-bromophenyl)-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 1040375) has the molecular formula C21H17BrN6O4 and a molecular weight of 497.31 g/mol. Its IUPAC name is 1-(4-bromophenyl)-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(4-bromophenyl)-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-6-hydroxypyrimidine-2,4-dione
PubChem CID1040375
Molecular FormulaC21H17BrN6O4
Molecular Weight497.31 g/mol
Exact Mass496.05
IUPAC Name1-(4-bromophenyl)-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-6-hydroxypyrimidine-2,4-dione
SMILESCc1c(/N=N/c2c(O)n(-c3ccc(Br)cc3)c(=O)[nH]c2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H17BrN6O4/c1-12-16(20(31)28(26(12)2)15-6-4-3-5-7-15)24-25-17-18(29)23-21(32)27(19(17)30)14-10-8-13(22)9-11-14/h3-11,30H,1-2H3,(H,23,29,32)/b25-24+
InChIKeyZPZRMQHKTZMRQL-OCOZRVBESA-N
XLogP3.21
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.31
LogP ≤ 53.21
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-(4-bromophenyl)-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-(4-bromophenyl)-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-6-hydroxypyrimidine-2,4-dione (CID 1040375) is 1-(4-bromophenyl)-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-(4-bromophenyl)-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-(4-bromophenyl)-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-6-hydroxypyrimidine-2,4-dione is Cc1c(/N=N/c2c(O)n(-c3ccc(Br)cc3)c(=O)[nH]c2=O)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 1-(4-bromophenyl)-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is ZPZRMQHKTZMRQL-OCOZRVBESA-N. The full InChI is InChI=1S/C21H17BrN6O4/c1-12-16(20(31)28(26(12)2)15-6-4-3-5-7-15)24-25-17-18(29)23-21(32)27(19(17)30)14-10-8-13(22)9-11-14/h3-11,30H,1-2H3,(H,23,29,32)/b25-24+.
What are the key properties of 1-(4-bromophenyl)-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-6-hydroxypyrimidine-2,4-dione?
1-(4-bromophenyl)-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 497.31 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 1040375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).