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

C18H21BrN4O4 — CID 5234478

IUPAC4-[(3-bromo-5-ethoxy-4-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCCOc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc(Br)c1OC
InChIInChI=1S/C18H21BrN4O4/c1-5-27-12-7-10(6-11(19)16(12)26-4)15(13-8(2)20-22-17(13)24)14-9(3)21-23-18(14)25/h6-7,15H,5H2,1-4H3,(H2,20,22,24)(H2,21,23,25)
InChIKeyPRJJDVDTYUCGMX-UHFFFAOYSA-N
MW437.29 g/mol
LogP2.69
Rot. Bonds6

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

4-[(3-bromo-5-ethoxy-4-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (PubChem CID 5234478) has the molecular formula C18H21BrN4O4 and a molecular weight of 437.29 g/mol. Its IUPAC name is 4-[(3-bromo-5-ethoxy-4-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(3-bromo-5-ethoxy-4-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
PubChem CID5234478
Molecular FormulaC18H21BrN4O4
Molecular Weight437.29 g/mol
Exact Mass436.07
IUPAC Name4-[(3-bromo-5-ethoxy-4-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCCOc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc(Br)c1OC
InChIInChI=1S/C18H21BrN4O4/c1-5-27-12-7-10(6-11(19)16(12)26-4)15(13-8(2)20-22-17(13)24)14-9(3)21-23-18(14)25/h6-7,15H,5H2,1-4H3,(H2,20,22,24)(H2,21,23,25)
InChIKeyPRJJDVDTYUCGMX-UHFFFAOYSA-N
XLogP2.69
TPSA115.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.29
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-ethoxy-4-hydroxyphenyl)(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]-3-methyl-1H-pyrazol-5-ol
CID 3154563
4,4'-[(3-bromo-4,5-dimethoxyphenyl)methanediyl]bis(3-methyl-1H-pyrazol-5-ol)
CID 2911310
4,4'-[(3-bromo-4-methoxyphenyl)methanediyl]bis(3-methyl-1H-pyrazol-5-ol)
CID 2912105
4,4'-[(6-bromo-1,3-benzodioxol-5-yl)methylene]bis(3-methyl-1H-pyrazol-5-ol)
CID 2913804
4,4'-[(4-isopropoxy-3-methoxyphenyl)methylene]bis(3-methyl-1H-pyrazol-5-ol)
CID 2939491
4,4'-[(3,4-diethoxyphenyl)methanediyl]bis(3-methyl-1H-pyrazol-5-ol)
CID 3152418
4-[(4-Ethoxy-3-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 3774739
4,4'-({4-[(4-bromobenzyl)oxy]phenyl}methanediyl)bis(3-methyl-1H-pyrazol-5-ol)
CID 3485373
4,4'-({3-ethoxy-4-[(4-fluorobenzyl)oxy]phenyl}methanediyl)bis(3-methyl-1H-pyrazol-5-ol)
CID 4680654
4,4'-{[4-(benzyloxy)-3-methoxyphenyl]methanediyl}bis(3-methyl-1H-pyrazol-5-ol)
CID 2921361
4,4'-[(3-bromo-4-ethoxy-5-methoxyphenyl)methanediyl]bis(3-methyl-1H-pyrazol-5-ol)
CID 2913323
9-[3-Bromo-5-ethoxy-4-(prop-2-EN-1-yloxy)phenyl]-1,2,3,4,5,6,7,8,9,10-decahydroacridine-1,8-dione
CID 2920614

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-5-ethoxy-4-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(3-bromo-5-ethoxy-4-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (CID 5234478) is 4-[(3-bromo-5-ethoxy-4-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[(3-bromo-5-ethoxy-4-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(3-bromo-5-ethoxy-4-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one is CCOc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc(Br)c1OC.
What is the InChIKey of 4-[(3-bromo-5-ethoxy-4-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The InChIKey is PRJJDVDTYUCGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4O4/c1-5-27-12-7-10(6-11(19)16(12)26-4)15(13-8(2)20-22-17(13)24)14-9(3)21-23-18(14)25/h6-7,15H,5H2,1-4H3,(H2,20,22,24)(H2,21,23,25).
What are the key properties of 4-[(3-bromo-5-ethoxy-4-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
4-[(3-bromo-5-ethoxy-4-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one has a molecular weight of 437.29 g/mol, XLogP of 2.69, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-5-ethoxy-4-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 5234478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).