1,3-dimethyl-5-[[3-(2-methyl-5-propan-2-ylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione

C26H26N4O3 — CID 34308985

IUPAC1,3-dimethyl-5-[[3-(2-methyl-5-propan-2-ylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(C(C)C)cc1-c1nn(-c2ccccc2)cc1C=C1C(=O)N(C)C(=O)N(C)C1=O
InChIInChI=1S/C26H26N4O3/c1-16(2)18-12-11-17(3)21(13-18)23-19(15-30(27-23)20-9-7-6-8-10-20)14-22-24(31)28(4)26(33)29(5)25(22)32/h6-16H,1-5H3
InChIKeySLWSUGJPXUYTGE-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.40
Rot. Bonds4

About 1,3-dimethyl-5-[[3-(2-methyl-5-propan-2-ylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione

1,3-dimethyl-5-[[3-(2-methyl-5-propan-2-ylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 34308985) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 1,3-dimethyl-5-[[3-(2-methyl-5-propan-2-ylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-dimethyl-5-[[3-(2-methyl-5-propan-2-ylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID34308985
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name1,3-dimethyl-5-[[3-(2-methyl-5-propan-2-ylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(C(C)C)cc1-c1nn(-c2ccccc2)cc1C=C1C(=O)N(C)C(=O)N(C)C1=O
InChIInChI=1S/C26H26N4O3/c1-16(2)18-12-11-17(3)21(13-18)23-19(15-30(27-23)20-9-7-6-8-10-20)14-22-24(31)28(4)26(33)29(5)25(22)32/h6-16H,1-5H3
InChIKeySLWSUGJPXUYTGE-UHFFFAOYSA-N
XLogP4.40
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-[(5Z)-5-[[3-(2-methyl-5-propan-2-ylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 34360481
5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 2815340
5-[[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 18830007
(5E)-5-[[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
CID 19111232
(5E)-5-[[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6509571
5-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 2319255
2-[(5E)-3-cyano-5-[[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethyl acetate
CID 19113434
1-phenyl-3-(4-propan-2-ylphenyl)pyrazole-4-carbaldehyde
CID 39095577
(5E)-4-methyl-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(2-methylpropyl)-2,6-dioxopyridine-3-carbonitrile
CID 19110524
(5E)-4-methyl-5-[[3-[2-methyl-4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile
CID 19112080
(4Z)-5-methyl-4-[(3-naphthalen-1-yl-1-phenylpyrazol-4-yl)methylidene]-2-phenylpyrazol-3-one
CID 6197081
5-[[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4504940

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[[3-(2-methyl-5-propan-2-ylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-dimethyl-5-[[3-(2-methyl-5-propan-2-ylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 34308985) is 1,3-dimethyl-5-[[3-(2-methyl-5-propan-2-ylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-dimethyl-5-[[3-(2-methyl-5-propan-2-ylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-dimethyl-5-[[3-(2-methyl-5-propan-2-ylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione is Cc1ccc(C(C)C)cc1-c1nn(-c2ccccc2)cc1C=C1C(=O)N(C)C(=O)N(C)C1=O.
What is the InChIKey of 1,3-dimethyl-5-[[3-(2-methyl-5-propan-2-ylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is SLWSUGJPXUYTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-16(2)18-12-11-17(3)21(13-18)23-19(15-30(27-23)20-9-7-6-8-10-20)14-22-24(31)28(4)26(33)29(5)25(22)32/h6-16H,1-5H3.
What are the key properties of 1,3-dimethyl-5-[[3-(2-methyl-5-propan-2-ylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione?
1,3-dimethyl-5-[[3-(2-methyl-5-propan-2-ylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 442.52 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[[3-(2-methyl-5-propan-2-ylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 34308985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).