1-(3-chlorophenyl)-6-hydroxy-5-[[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]pyrimidine-2,4-dione

C22H17ClN4O4 — CID 1022889

IUPAC1-(3-chlorophenyl)-6-hydroxy-5-[[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]pyrimidine-2,4-dione
SMILESCC1=NN(c2ccc(C)cc2)C(=O)C1=Cc1c(O)n(-c2cccc(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C22H17ClN4O4/c1-12-6-8-15(9-7-12)27-21(30)17(13(2)25-27)11-18-19(28)24-22(31)26(20(18)29)16-5-3-4-14(23)10-16/h3-11,29H,1-2H3,(H,24,28,31)
InChIKeyZVDVNASUHSGCDJ-UHFFFAOYSA-N
MW436.86 g/mol
LogP3.00
Rot. Bonds3

About 1-(3-chlorophenyl)-6-hydroxy-5-[[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]pyrimidine-2,4-dione

1-(3-chlorophenyl)-6-hydroxy-5-[[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]pyrimidine-2,4-dione (PubChem CID 1022889) has the molecular formula C22H17ClN4O4 and a molecular weight of 436.86 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-6-hydroxy-5-[[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(3-chlorophenyl)-6-hydroxy-5-[[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]pyrimidine-2,4-dione
PubChem CID1022889
Molecular FormulaC22H17ClN4O4
Molecular Weight436.86 g/mol
Exact Mass436.09
IUPAC Name1-(3-chlorophenyl)-6-hydroxy-5-[[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]pyrimidine-2,4-dione
SMILESCC1=NN(c2ccc(C)cc2)C(=O)C1=Cc1c(O)n(-c2cccc(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C22H17ClN4O4/c1-12-6-8-15(9-7-12)27-21(30)17(13(2)25-27)11-18-19(28)24-22(31)26(20(18)29)16-5-3-4-14(23)10-16/h3-11,29H,1-2H3,(H,24,28,31)
InChIKeyZVDVNASUHSGCDJ-UHFFFAOYSA-N
XLogP3.00
TPSA107.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.86
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 1107248
5-[(E)-[1-(4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 135821587
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
5-[(E)-[1-(2,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 135572146
6-hydroxy-5-[(E)-[1-(4-methoxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1-phenylpyrimidine-2,4-dione
CID 135688552
4-[(3-chlorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 132892700
4-[[2-(3-chloro-4-fluorophenyl)-3-hydroxy-5-oxo-1H-pyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 135486358
1-(4-bromo-2-methylphenyl)-6-hydroxy-5-[[1-(4-methoxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]pyrimidine-2,4-dione
CID 3457239
1-(3-chlorophenyl)-6-hydroxy-5-[(2-methylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one
CID 1318597
1-(3-chlorophenyl)-6-hydroxy-5-[(Z)-(2-phenylindol-3-ylidene)methyl]pyrimidine-2,4-dione
CID 135884674
(4E)-5-methyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]pyrazol-3-one
CID 913688
6-hydroxy-5-(indol-2-ylidenemethyl)-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 899947

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-6-hydroxy-5-[[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]pyrimidine-2,4-dione?
The IUPAC name of 1-(3-chlorophenyl)-6-hydroxy-5-[[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]pyrimidine-2,4-dione (CID 1022889) is 1-(3-chlorophenyl)-6-hydroxy-5-[[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-(3-chlorophenyl)-6-hydroxy-5-[[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-(3-chlorophenyl)-6-hydroxy-5-[[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]pyrimidine-2,4-dione is CC1=NN(c2ccc(C)cc2)C(=O)C1=Cc1c(O)n(-c2cccc(Cl)c2)c(=O)[nH]c1=O.
What is the InChIKey of 1-(3-chlorophenyl)-6-hydroxy-5-[[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]pyrimidine-2,4-dione?
The InChIKey is ZVDVNASUHSGCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O4/c1-12-6-8-15(9-7-12)27-21(30)17(13(2)25-27)11-18-19(28)24-22(31)26(20(18)29)16-5-3-4-14(23)10-16/h3-11,29H,1-2H3,(H,24,28,31).
What are the key properties of 1-(3-chlorophenyl)-6-hydroxy-5-[[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]pyrimidine-2,4-dione?
1-(3-chlorophenyl)-6-hydroxy-5-[[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]pyrimidine-2,4-dione has a molecular weight of 436.86 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-6-hydroxy-5-[[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 1022889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).