5-[(E)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-hydroxy-1H-pyrimidine-2,4-dione

C15H11BrN4O4 — CID 135625963

IUPAC5-[(E)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-hydroxy-1H-pyrimidine-2,4-dione
SMILESCC1=NN(c2ccc(Br)cc2)C(=O)/C1=C/c1c(O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C15H11BrN4O4/c1-7-10(6-11-12(21)17-15(24)18-13(11)22)14(23)20(19-7)9-4-2-8(16)3-5-9/h2-6H,1H3,(H3,17,18,21,22,24)/b10-6+
InChIKeyOLPWYSDQJMZYMB-UXBLZVDNSA-N
MW391.18 g/mol
LogP1.34
Rot. Bonds2

About 5-[(E)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-hydroxy-1H-pyrimidine-2,4-dione

5-[(E)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-hydroxy-1H-pyrimidine-2,4-dione (PubChem CID 135625963) has the molecular formula C15H11BrN4O4 and a molecular weight of 391.18 g/mol. Its IUPAC name is 5-[(E)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-hydroxy-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(E)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-hydroxy-1H-pyrimidine-2,4-dione
PubChem CID135625963
Molecular FormulaC15H11BrN4O4
Molecular Weight391.18 g/mol
Exact Mass390.00
IUPAC Name5-[(E)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-hydroxy-1H-pyrimidine-2,4-dione
SMILESCC1=NN(c2ccc(Br)cc2)C(=O)/C1=C/c1c(O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C15H11BrN4O4/c1-7-10(6-11-12(21)17-15(24)18-13(11)22)14(23)20(19-7)9-4-2-8(16)3-5-9/h2-6H,1H3,(H3,17,18,21,22,24)/b10-6+
InChIKeyOLPWYSDQJMZYMB-UXBLZVDNSA-N
XLogP1.34
TPSA118.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.18
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[(Z)-[1-(3,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 135537510
2-(4-bromophenyl)-4-[(4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 1105572
5-[(E)-[1-(4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 135821587
(4Z)-2-(4-bromophenyl)-5-methyl-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]pyrazol-3-one
CID 5341507
1-(4-bromo-3-methylphenyl)-6-hydroxy-5-[(E)-[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]pyrimidine-2,4-dione
CID 135603385
(4Z)-2-(4-bromophenyl)-4-[[4-[(Z)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]piperazin-1-yl]methylidene]-5-methylpyrazol-3-one
CID 6162781
1-(4-bromo-2-methylphenyl)-6-hydroxy-5-[[1-(4-methoxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]pyrimidine-2,4-dione
CID 3457239
4-[(4Z)-4-[(4-bromophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 7256414
5-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 1107248
2-hydroxy-4-methyl-5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-6-oxo-1H-pyridine-3-carboxamide
CID 135699094
2-(4-bromophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one
CID 4550922
1-(3-chlorophenyl)-6-hydroxy-5-[[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]pyrimidine-2,4-dione
CID 1022889

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-hydroxy-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[(E)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-hydroxy-1H-pyrimidine-2,4-dione (CID 135625963) is 5-[(E)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-hydroxy-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(E)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-hydroxy-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[(E)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-hydroxy-1H-pyrimidine-2,4-dione is CC1=NN(c2ccc(Br)cc2)C(=O)/C1=C/c1c(O)[nH]c(=O)[nH]c1=O.
What is the InChIKey of 5-[(E)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-hydroxy-1H-pyrimidine-2,4-dione?
The InChIKey is OLPWYSDQJMZYMB-UXBLZVDNSA-N. The full InChI is InChI=1S/C15H11BrN4O4/c1-7-10(6-11-12(21)17-15(24)18-13(11)22)14(23)20(19-7)9-4-2-8(16)3-5-9/h2-6H,1H3,(H3,17,18,21,22,24)/b10-6+.
What are the key properties of 5-[(E)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-hydroxy-1H-pyrimidine-2,4-dione?
5-[(E)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-hydroxy-1H-pyrimidine-2,4-dione has a molecular weight of 391.18 g/mol, XLogP of 1.34, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-hydroxy-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 135625963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).