acetic acid;5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione

C26H26N4O6 — CID 45123635

IUPACacetic acid;5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCC(=O)O.CCCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)NC(=O)NC2=O)c(C)c1
InChIInChI=1S/C24H22N4O4.C2H4O2/c1-3-11-32-18-9-10-19(15(2)12-18)21-16(13-20-22(29)25-24(31)26-23(20)30)14-28(27-21)17-7-5-4-6-8-17;1-2(3)4/h4-10,12-14H,3,11H2,1-2H3,(H2,25,26,29,30,31);1H3,(H,3,4)
InChIKeyQAFKZEKIWYUECI-UHFFFAOYSA-N
MW490.52 g/mol
LogP3.48
Rot. Bonds6

About acetic acid;5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione

acetic acid;5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 45123635) has the molecular formula C26H26N4O6 and a molecular weight of 490.52 g/mol. Its IUPAC name is acetic acid;5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Nameacetic acid;5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID45123635
Molecular FormulaC26H26N4O6
Molecular Weight490.52 g/mol
Exact Mass490.19
IUPAC Nameacetic acid;5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCC(=O)O.CCCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)NC(=O)NC2=O)c(C)c1
InChIInChI=1S/C24H22N4O4.C2H4O2/c1-3-11-32-18-9-10-19(15(2)12-18)21-16(13-20-22(29)25-24(31)26-23(20)30)14-28(27-21)17-7-5-4-6-8-17;1-2(3)4/h4-10,12-14H,3,11H2,1-2H3,(H2,25,26,29,30,31);1H3,(H,3,4)
InChIKeyQAFKZEKIWYUECI-UHFFFAOYSA-N
XLogP3.48
TPSA139.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

Analyze acetic acid;5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5E)-4-methyl-5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile
CID 19112032
(5E)-1-cyclopentyl-4-methyl-5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
CID 19112172
(2Z)-2-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 18804928
(5Z)-5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-propoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18821223
5-[[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3845126
(5E)-5-[[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19112886
2-(4-tert-butylphenyl)-5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4506103
(5E)-1-(1,3-benzodioxol-5-ylmethyl)-4-methyl-5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
CID 19112736
5-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1351608
5-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1391871
(5Z)-2-amino-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
CID 6154225
2-amino-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
CID 4575501

Frequently Asked Questions

What is the IUPAC name of acetic acid;5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of acetic acid;5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 45123635) is acetic acid;5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for acetic acid;5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for acetic acid;5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione is CC(=O)O.CCCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)NC(=O)NC2=O)c(C)c1.
What is the InChIKey of acetic acid;5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is QAFKZEKIWYUECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4.C2H4O2/c1-3-11-32-18-9-10-19(15(2)12-18)21-16(13-20-22(29)25-24(31)26-23(20)30)14-28(27-21)17-7-5-4-6-8-17;1-2(3)4/h4-10,12-14H,3,11H2,1-2H3,(H2,25,26,29,30,31);1H3,(H,3,4).
What are the key properties of acetic acid;5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione?
acetic acid;5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 490.52 g/mol, XLogP of 3.48, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 45123635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).