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

C24H26N6O4 — CID 74924903

IUPAC1-(1,3-benzodioxol-5-yl)-3-[1-(5-ethyl-4-methyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]urea
SMILESCCC1C(=O)NC(n2nc(-c3ccccc3)cc2NC(=O)Nc2ccc3c(c2)OCO3)NC1C
InChIInChI=1S/C24H26N6O4/c1-3-17-14(2)25-23(28-22(17)31)30-21(12-18(29-30)15-7-5-4-6-8-15)27-24(32)26-16-9-10-19-20(11-16)34-13-33-19/h4-12,14,17,23,25H,3,13H2,1-2H3,(H,28,31)(H2,26,27,32)
InChIKeyCZLVZKYHYVBMPF-UHFFFAOYSA-N
MW462.51 g/mol
LogP3.51
Rot. Bonds5

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

1-(1,3-benzodioxol-5-yl)-3-[1-(5-ethyl-4-methyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]urea (PubChem CID 74924903) has the molecular formula C24H26N6O4 and a molecular weight of 462.51 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[1-(5-ethyl-4-methyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[1-(5-ethyl-4-methyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]urea
PubChem CID74924903
Molecular FormulaC24H26N6O4
Molecular Weight462.51 g/mol
Exact Mass462.20
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[1-(5-ethyl-4-methyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]urea
SMILESCCC1C(=O)NC(n2nc(-c3ccccc3)cc2NC(=O)Nc2ccc3c(c2)OCO3)NC1C
InChIInChI=1S/C24H26N6O4/c1-3-17-14(2)25-23(28-22(17)31)30-21(12-18(29-30)15-7-5-4-6-8-15)27-24(32)26-16-9-10-19-20(11-16)34-13-33-19/h4-12,14,17,23,25H,3,13H2,1-2H3,(H,28,31)(H2,26,27,32)
InChIKeyCZLVZKYHYVBMPF-UHFFFAOYSA-N
XLogP3.51
TPSA118.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-(5-ethyl-4-methyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]-3-(4-methylphenyl)urea
CID 74924907
1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]urea
CID 74924708
N-[1-(5-benzyl-4-methyl-6-oxo-1,3-diazinan-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide
CID 74783648
1-[(3,4-dimethoxyphenyl)methyl]-3-[1-(4-oxo-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-2-yl)-3-phenylpyrazol-5-yl]urea
CID 74924997
1-(1,3-benzodioxol-5-yl)-3-(4-ethylphenyl)urea
CID 6466543
(2S)-2-(1,3-benzodioxol-5-ylcarbamoylamino)pentanoic acid
CID 107565829
2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-cyclopropylpropanoic acid
CID 61193605
1-(1,3-benzodioxol-5-yl)-3-pentan-3-ylurea
CID 47132811
2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-ethylbutanoic acid
CID 79814694
N-(1,3-benzodioxol-5-yl)-2-[(6S)-2-methylsulfanyl-5-oxo-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetamide
CID 135924978
1-(3,4-dichlorophenyl)-3-[2-(4-ethyl-6-oxo-1,3-diazinan-2-yl)-5-methylpyrazol-3-yl]urea
CID 74924627
N-(1,3-benzodioxol-5-yl)-3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 42475011

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[1-(5-ethyl-4-methyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]urea?
The IUPAC name of 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) is 1-(1,3-benzodioxol-5-yl)-3-[1-(5-ethyl-4-methyl-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-(5-ethyl-4-methyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[1-(5-ethyl-4-methyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]urea is CCC1C(=O)NC(n2nc(-c3ccccc3)cc2NC(=O)Nc2ccc3c(c2)OCO3)NC1C.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[1-(5-ethyl-4-methyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]urea?
The InChIKey is CZLVZKYHYVBMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O4/c1-3-17-14(2)25-23(28-22(17)31)30-21(12-18(29-30)15-7-5-4-6-8-15)27-24(32)26-16-9-10-19-20(11-16)34-13-33-19/h4-12,14,17,23,25H,3,13H2,1-2H3,(H,28,31)(H2,26,27,32).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[1-(5-ethyl-4-methyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]urea?
1-(1,3-benzodioxol-5-yl)-3-[1-(5-ethyl-4-methyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]urea has a molecular weight of 462.51 g/mol, XLogP of 3.51, 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-(5-ethyl-4-methyl-6-oxo-1,3-diazinan-2-yl)-3-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 74924903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).