4-[(6-bromo-1,3-benzodioxol-5-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one

C16H15BrN4O4 — CID 2913804

IUPAC4-[(6-bromo-1,3-benzodioxol-5-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1C(c1cc2c(cc1Br)OCO2)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C16H15BrN4O4/c1-6-12(15(22)20-18-6)14(13-7(2)19-21-16(13)23)8-3-10-11(4-9(8)17)25-5-24-10/h3-4,14H,5H2,1-2H3,(H2,18,20,22)(H2,19,21,23)
InChIKeyVAQGYTNSZGEDEN-UHFFFAOYSA-N
MW407.22 g/mol
LogP2.01
Rot. Bonds3

About 4-[(6-bromo-1,3-benzodioxol-5-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one

4-[(6-bromo-1,3-benzodioxol-5-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (PubChem CID 2913804) has the molecular formula C16H15BrN4O4 and a molecular weight of 407.22 g/mol. Its IUPAC name is 4-[(6-bromo-1,3-benzodioxol-5-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(6-bromo-1,3-benzodioxol-5-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
PubChem CID2913804
Molecular FormulaC16H15BrN4O4
Molecular Weight407.22 g/mol
Exact Mass406.03
IUPAC Name4-[(6-bromo-1,3-benzodioxol-5-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1C(c1cc2c(cc1Br)OCO2)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C16H15BrN4O4/c1-6-12(15(22)20-18-6)14(13-7(2)19-21-16(13)23)8-3-10-11(4-9(8)17)25-5-24-10/h3-4,14H,5H2,1-2H3,(H2,18,20,22)(H2,19,21,23)
InChIKeyVAQGYTNSZGEDEN-UHFFFAOYSA-N
XLogP2.01
TPSA115.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.22
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 4-[(6-bromo-1,3-benzodioxol-5-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one with MolForge

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Related Compounds

4,4'-(1,3-benzodioxol-5-ylmethylene)bis(3-methyl-1H-pyrazol-5-ol)
CID 2912797
2-Methoxyethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate
CID 651857
Methyl 4-(6-bromo-1,3-benzodioxol-5-yl)-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate
CID 2864859
4,4'-[(3-bromo-4,5-dimethoxyphenyl)methanediyl]bis(3-methyl-1H-pyrazol-5-ol)
CID 2911310
4-(6-bromo-1,3-benzodioxol-5-yl)-4,6,7,8-tetrahydroquinoline-2,5(1H,3H)-dione
CID 3239888
4-[(3-bromo-5-ethoxy-4-methoxyphenyl)(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]-3-methyl-1H-pyrazol-5-ol
CID 5234478
ethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 2864571
6-(1,3-Benzodioxol-5-yl)-4-(4-methoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one
CID 71570654
4,4'-[(3-bromo-4-ethoxy-5-methoxyphenyl)methanediyl]bis(3-methyl-1H-pyrazol-5-ol)
CID 2913323
2-Methylpropyl 4-(6-bromo-1,3-benzodioxol-5-yl)-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate
CID 17312498
ethyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 1104904
ethyl (4S)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 1104905

Frequently Asked Questions

What is the IUPAC name of 4-[(6-bromo-1,3-benzodioxol-5-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(6-bromo-1,3-benzodioxol-5-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (CID 2913804) is 4-[(6-bromo-1,3-benzodioxol-5-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[(6-bromo-1,3-benzodioxol-5-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(6-bromo-1,3-benzodioxol-5-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one is Cc1[nH][nH]c(=O)c1C(c1cc2c(cc1Br)OCO2)c1c(C)[nH][nH]c1=O.
What is the InChIKey of 4-[(6-bromo-1,3-benzodioxol-5-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The InChIKey is VAQGYTNSZGEDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4O4/c1-6-12(15(22)20-18-6)14(13-7(2)19-21-16(13)23)8-3-10-11(4-9(8)17)25-5-24-10/h3-4,14H,5H2,1-2H3,(H2,18,20,22)(H2,19,21,23).
What are the key properties of 4-[(6-bromo-1,3-benzodioxol-5-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
4-[(6-bromo-1,3-benzodioxol-5-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one has a molecular weight of 407.22 g/mol, XLogP of 2.01, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromo-1,3-benzodioxol-5-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 2913804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).