1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]urea

C23H24N6O4 — CID 74924708

IUPAC1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]urea
SMILESCCC1CC(=O)NC(n2nc(-c3ccccc3)cc2NC(=O)Nc2ccc3c(c2)OCO3)N1
InChIInChI=1S/C23H24N6O4/c1-2-15-11-21(30)27-22(24-15)29-20(12-17(28-29)14-6-4-3-5-7-14)26-23(31)25-16-8-9-18-19(10-16)33-13-32-18/h3-10,12,15,22,24H,2,11,13H2,1H3,(H,27,30)(H2,25,26,31)
InChIKeyMIXXDJIWGPYUTN-UHFFFAOYSA-N
MW448.48 g/mol
LogP3.27
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]urea

1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]urea (PubChem CID 74924708) has the molecular formula C23H24N6O4 and a molecular weight of 448.48 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]urea
PubChem CID74924708
Molecular FormulaC23H24N6O4
Molecular Weight448.48 g/mol
Exact Mass448.19
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]urea
SMILESCCC1CC(=O)NC(n2nc(-c3ccccc3)cc2NC(=O)Nc2ccc3c(c2)OCO3)N1
InChIInChI=1S/C23H24N6O4/c1-2-15-11-21(30)27-22(24-15)29-20(12-17(28-29)14-6-4-3-5-7-14)26-23(31)25-16-8-9-18-19(10-16)33-13-32-18/h3-10,12,15,22,24H,2,11,13H2,1H3,(H,27,30)(H2,25,26,31)
InChIKeyMIXXDJIWGPYUTN-UHFFFAOYSA-N
XLogP3.27
TPSA118.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-[1-(5-ethyl-4-methyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]urea
CID 74924903
1-(3,4-dichlorophenyl)-3-[2-(4-ethyl-6-oxo-1,3-diazinan-2-yl)-5-methylpyrazol-3-yl]urea
CID 74924627
1-[1-(5-ethyl-4-methyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]-3-(4-methylphenyl)urea
CID 74924907
(2S)-N-(1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide
CID 28622913
N-(1,3-benzodioxol-5-yl)-2-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]acetamide
CID 78232073
2,5-dichloro-N-[2-(4-ethyl-6-oxo-1,3-diazinan-2-yl)-5-methylpyrazol-3-yl]benzamide
CID 78714284
1-(1,3-benzodioxol-5-yl)-3-(4-ethylphenyl)urea
CID 6466543
(2S)-2-(1,3-benzodioxol-5-ylcarbamoylamino)pentanoic acid
CID 107565829
1-(1,3-benzodioxol-5-yl)-3-pentan-3-ylurea
CID 47132811
N'-[2-(4-ethyl-6-oxo-1,3-diazinan-2-yl)-5-methylpyrazol-3-yl]-N-[(4-fluorophenyl)methyl]oxamide
CID 73339871
N-(1,3-benzodioxol-5-yl)-3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 42475011
1-(1,3-benzodioxol-5-yl)-3-(4-methylsulfanylphenyl)urea
CID 46860083

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]urea (CID 74924708) is 1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]urea is CCC1CC(=O)NC(n2nc(-c3ccccc3)cc2NC(=O)Nc2ccc3c(c2)OCO3)N1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]urea?
The InChIKey is MIXXDJIWGPYUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O4/c1-2-15-11-21(30)27-22(24-15)29-20(12-17(28-29)14-6-4-3-5-7-14)26-23(31)25-16-8-9-18-19(10-16)33-13-32-18/h3-10,12,15,22,24H,2,11,13H2,1H3,(H,27,30)(H2,25,26,31).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]urea?
1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]urea has a molecular weight of 448.48 g/mol, XLogP of 3.27, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 74924708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).