(5E)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione;hydrochloride

C22H19ClN4O4 — CID 163326796

IUPAC(5E)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione;hydrochloride
SMILESCC1=NN(c2ccccc2)C(=O)C1/C=C1\C(=O)NC(=O)N(c2ccc(C)cc2)C1=O.Cl
InChIInChI=1S/C22H18N4O4.ClH/c1-13-8-10-15(11-9-13)25-20(28)18(19(27)23-22(25)30)12-17-14(2)24-26(21(17)29)16-6-4-3-5-7-16;/h3-12,17H,1-2H3,(H,23,27,30);1H/b18-12+;
InChIKeyLBIXRWFDZMUVMY-XMMWENQYSA-N
MW438.87 g/mol
LogP2.96
Rot. Bonds3

About (5E)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione;hydrochloride

(5E)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione;hydrochloride (PubChem CID 163326796) has the molecular formula C22H19ClN4O4 and a molecular weight of 438.87 g/mol. Its IUPAC name is (5E)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione;hydrochloride.

Molecular Properties

Compound Name(5E)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione;hydrochloride
PubChem CID163326796
Molecular FormulaC22H19ClN4O4
Molecular Weight438.87 g/mol
Exact Mass438.11
IUPAC Name(5E)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione;hydrochloride
SMILESCC1=NN(c2ccccc2)C(=O)C1/C=C1\C(=O)NC(=O)N(c2ccc(C)cc2)C1=O.Cl
InChIInChI=1S/C22H18N4O4.ClH/c1-13-8-10-15(11-9-13)25-20(28)18(19(27)23-22(25)30)12-17-14(2)24-26(21(17)29)16-6-4-3-5-7-16;/h3-12,17H,1-2H3,(H,23,27,30);1H/b18-12+;
InChIKeyLBIXRWFDZMUVMY-XMMWENQYSA-N
XLogP2.96
TPSA99.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.87
LogP ≤ 52.96
H-Bond Donors ≤ 51
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

5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2875921
1-(4-bromophenyl)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione;hydrochloride
CID 171151008
(5Z)-5-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 40782892
(5E)-1-(4-methoxyphenyl)-5-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 40988989
(5E)-1-(4-chlorophenyl)-5-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 98353760
(5Z)-1-methyl-5-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 40566398
1-(2-fluorophenyl)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride
CID 171151170
(5Z)-2-amino-5-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-1,3-thiazol-4-one
CID 92766530
4-[(E)-(3-hydroxy-5-methyl-2-phenyl-3H-pyrazol-4-ylidene)methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 147341477
(2R)-2-[2-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 126197009
(5E)-1-(3,5-dimethylphenyl)-5-[(4-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 7326330
1-(4-methylphenyl)-5-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
CID 1353399

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione;hydrochloride?
The IUPAC name of (5E)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione;hydrochloride (CID 163326796) is (5E)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione;hydrochloride.
What is the SMILES notation for (5E)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione;hydrochloride?
The canonical SMILES for (5E)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione;hydrochloride is CC1=NN(c2ccccc2)C(=O)C1/C=C1\C(=O)NC(=O)N(c2ccc(C)cc2)C1=O.Cl.
What is the InChIKey of (5E)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione;hydrochloride?
The InChIKey is LBIXRWFDZMUVMY-XMMWENQYSA-N. The full InChI is InChI=1S/C22H18N4O4.ClH/c1-13-8-10-15(11-9-13)25-20(28)18(19(27)23-22(25)30)12-17-14(2)24-26(21(17)29)16-6-4-3-5-7-16;/h3-12,17H,1-2H3,(H,23,27,30);1H/b18-12+;.
What are the key properties of (5E)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione;hydrochloride?
(5E)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione;hydrochloride has a molecular weight of 438.87 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione;hydrochloride is sourced from PubChem (CID 163326796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).