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

C28H27BrN4O4 — CID 5191894

IUPAC4-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-(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)c1OCc1cccc2ccccc12
InChIInChI=1S/C28H27BrN4O4/c1-4-36-22-13-19(25(23-15(2)30-32-27(23)34)24-16(3)31-33-28(24)35)12-21(29)26(22)37-14-18-10-7-9-17-8-5-6-11-20(17)18/h5-13,25H,4,14H2,1-3H3,(H2,30,32,34)(H2,31,33,35)
InChIKeyXFUKQTYLSZYGMB-UHFFFAOYSA-N
MW563.45 g/mol
LogP5.41
Rot. Bonds8

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

4-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (PubChem CID 5191894) has the molecular formula C28H27BrN4O4 and a molecular weight of 563.45 g/mol. Its IUPAC name is 4-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-(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-(naphthalen-1-ylmethoxy)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
PubChem CID5191894
Molecular FormulaC28H27BrN4O4
Molecular Weight563.45 g/mol
Exact Mass562.12
IUPAC Name4-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-(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)c1OCc1cccc2ccccc12
InChIInChI=1S/C28H27BrN4O4/c1-4-36-22-13-19(25(23-15(2)30-32-27(23)34)24-16(3)31-33-28(24)35)12-21(29)26(22)37-14-18-10-7-9-17-8-5-6-11-20(17)18/h5-13,25H,4,14H2,1-3H3,(H2,30,32,34)(H2,31,33,35)
InChIKeyXFUKQTYLSZYGMB-UHFFFAOYSA-N
XLogP5.41
TPSA115.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.45
LogP ≤ 55.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4,4'-[(3-bromo-4,5-dimethoxyphenyl)methanediyl]bis(3-methyl-1H-pyrazol-5-ol)
CID 2911310
4-[(3-bromo-5-ethoxy-4-methoxyphenyl)(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]-3-methyl-1H-pyrazol-5-ol
CID 5234478
4,4'-[(3-bromo-4-ethoxy-5-methoxyphenyl)methanediyl]bis(3-methyl-1H-pyrazol-5-ol)
CID 2913323
4,4'-{[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methanediyl}bis(3-methyl-1H-pyrazol-5-ol)
CID 5165101
5-Methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-[4-(naphthalen-1-ylmethoxy)phenyl]methyl]-1,2-dihydropyrazol-3-one
CID 3152409
4,4'-({3-bromo-4-[(2-chlorobenzyl)oxy]-5-methoxyphenyl}methanediyl)bis(3-methyl-1H-pyrazol-5-ol)
CID 4388719
4,4'-({3-ethoxy-4-[(3-methylbenzyl)oxy]phenyl}methanediyl)bis(3-methyl-1H-pyrazol-5-ol)
CID 2937045
4,4'-{[3-(naphthalen-1-ylmethoxy)phenyl]methanediyl}bis(3-methyl-1H-pyrazol-5-ol)
CID 3154681
4-[[4-(Allyloxy)-3-bromo-5-methoxyphenyl](5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-YL)methyl]-3-methyl-1-phenyl-1H-pyrazol-5-OL
CID 3285022
4,4'-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methanediyl]bis(3-methyl-1H-pyrazol-5-ol)
CID 3371592
4,4'-({3-bromo-4-[(2-chlorobenzyl)oxy]-5-ethoxyphenyl}methanediyl)bis(3-methyl-1H-pyrazol-5-ol)
CID 3384402
4,4'-{[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methanediyl}bis(3-methyl-1H-pyrazol-5-ol)
CID 3403113

Frequently Asked Questions

What is the IUPAC name of 4-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-(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-(naphthalen-1-ylmethoxy)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (CID 5191894) is 4-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-(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-(naphthalen-1-ylmethoxy)phenyl]-(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-(naphthalen-1-ylmethoxy)phenyl]-(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)c1OCc1cccc2ccccc12.
What is the InChIKey of 4-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The InChIKey is XFUKQTYLSZYGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrN4O4/c1-4-36-22-13-19(25(23-15(2)30-32-27(23)34)24-16(3)31-33-28(24)35)12-21(29)26(22)37-14-18-10-7-9-17-8-5-6-11-20(17)18/h5-13,25H,4,14H2,1-3H3,(H2,30,32,34)(H2,31,33,35).
What are the key properties of 4-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
4-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one has a molecular weight of 563.45 g/mol, XLogP of 5.41, 8 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-(naphthalen-1-ylmethoxy)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 5191894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).