benzyl 4-methylidene-2-oxo-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,3-diazinane-5-carboxylate

C26H22N4O3S — CID 4750742

IUPACbenzyl 4-methylidene-2-oxo-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=O)NC(c2cn(-c3ccccc3)nc2-c2cccs2)C1C(=O)OCc1ccccc1
InChIInChI=1S/C26H22N4O3S/c1-17-22(25(31)33-16-18-9-4-2-5-10-18)24(28-26(32)27-17)20-15-30(19-11-6-3-7-12-19)29-23(20)21-13-8-14-34-21/h2-15,22,24H,1,16H2,(H2,27,28,32)
InChIKeyGZMALKREGOGDDY-UHFFFAOYSA-N
MW470.55 g/mol
LogP4.83
Rot. Bonds6

About benzyl 4-methylidene-2-oxo-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,3-diazinane-5-carboxylate

benzyl 4-methylidene-2-oxo-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,3-diazinane-5-carboxylate (PubChem CID 4750742) has the molecular formula C26H22N4O3S and a molecular weight of 470.55 g/mol. Its IUPAC name is benzyl 4-methylidene-2-oxo-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Namebenzyl 4-methylidene-2-oxo-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,3-diazinane-5-carboxylate
PubChem CID4750742
Molecular FormulaC26H22N4O3S
Molecular Weight470.55 g/mol
Exact Mass470.14
IUPAC Namebenzyl 4-methylidene-2-oxo-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=O)NC(c2cn(-c3ccccc3)nc2-c2cccs2)C1C(=O)OCc1ccccc1
InChIInChI=1S/C26H22N4O3S/c1-17-22(25(31)33-16-18-9-4-2-5-10-18)24(28-26(32)27-17)20-15-30(19-11-6-3-7-12-19)29-23(20)21-13-8-14-34-21/h2-15,22,24H,1,16H2,(H2,27,28,32)
InChIKeyGZMALKREGOGDDY-UHFFFAOYSA-N
XLogP4.83
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4R,5R,6R)-5-acetyl-4-hydroxy-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51403262
bis(2-methoxyethyl) 2,6-dimethyl-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 2873581
benzyl 4-methylidene-2-oxo-6-(4-phenylmethoxyphenyl)-1,3-diazinane-5-carboxylate
CID 3648309
benzyl 4-(4-ethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4674277
ethyl 5-methyl-7-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 3571879
benzyl 4-[4-(diethylamino)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4114451
2-methoxyethyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 27914141
cyanomethyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 2579298
[(3S)-2-oxooxolan-3-yl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 2579305
[(1S)-2-oxocyclohexyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 7841183
2-phenylethyl 4-methylidene-2-oxo-6-(4-phenylmethoxyphenyl)-1,3-diazinane-5-carboxylate
CID 4067959
N-(2,4-dioxoimidazolidin-1-yl)-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 78809218

Frequently Asked Questions

What is the IUPAC name of benzyl 4-methylidene-2-oxo-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,3-diazinane-5-carboxylate?
The IUPAC name of benzyl 4-methylidene-2-oxo-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,3-diazinane-5-carboxylate (CID 4750742) is benzyl 4-methylidene-2-oxo-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,3-diazinane-5-carboxylate.
What is the SMILES notation for benzyl 4-methylidene-2-oxo-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,3-diazinane-5-carboxylate?
The canonical SMILES for benzyl 4-methylidene-2-oxo-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,3-diazinane-5-carboxylate is C=C1NC(=O)NC(c2cn(-c3ccccc3)nc2-c2cccs2)C1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-methylidene-2-oxo-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,3-diazinane-5-carboxylate?
The InChIKey is GZMALKREGOGDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3S/c1-17-22(25(31)33-16-18-9-4-2-5-10-18)24(28-26(32)27-17)20-15-30(19-11-6-3-7-12-19)29-23(20)21-13-8-14-34-21/h2-15,22,24H,1,16H2,(H2,27,28,32).
What are the key properties of benzyl 4-methylidene-2-oxo-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,3-diazinane-5-carboxylate?
benzyl 4-methylidene-2-oxo-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,3-diazinane-5-carboxylate has a molecular weight of 470.55 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-methylidene-2-oxo-6-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 4750742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).