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

C16H17BrN4O3 — CID 2912105

IUPAC4-[(3-bromo-4-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCOc1ccc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc1Br
InChIInChI=1S/C16H17BrN4O3/c1-7-12(15(22)20-18-7)14(13-8(2)19-21-16(13)23)9-4-5-11(24-3)10(17)6-9/h4-6,14H,1-3H3,(H2,18,20,22)(H2,19,21,23)
InChIKeyUWASQDVISCGIGR-UHFFFAOYSA-N
MW393.24 g/mol
LogP2.29
Rot. Bonds4

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

4-[(3-bromo-4-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (PubChem CID 2912105) has the molecular formula C16H17BrN4O3 and a molecular weight of 393.24 g/mol. Its IUPAC name is 4-[(3-bromo-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-4-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
PubChem CID2912105
Molecular FormulaC16H17BrN4O3
Molecular Weight393.24 g/mol
Exact Mass392.05
IUPAC Name4-[(3-bromo-4-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCOc1ccc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc1Br
InChIInChI=1S/C16H17BrN4O3/c1-7-12(15(22)20-18-7)14(13-8(2)19-21-16(13)23)9-4-5-11(24-3)10(17)6-9/h4-6,14H,1-3H3,(H2,18,20,22)(H2,19,21,23)
InChIKeyUWASQDVISCGIGR-UHFFFAOYSA-N
XLogP2.29
TPSA106.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.24
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4,4'-[(3-bromo-4-hydroxyphenyl)methanediyl]bis(3-methyl-1H-pyrazol-5-ol)
CID 2910650
4,4'-[(3-bromo-4,5-dimethoxyphenyl)methanediyl]bis(3-methyl-1H-pyrazol-5-ol)
CID 2911310
4,4'-{[5-bromo-2-(prop-2-yn-1-yloxy)phenyl]methanediyl}bis(3-methyl-1H-pyrazol-5-ol)
CID 3157964
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'-[(2-methoxyphenyl)methanediyl]bis(3-methyl-1H-pyrazol-5-ol)
CID 2921843
4-(4-Methoxyphenyl)-6-phenyl-4,5-dihydro-2h-indazol-3-ol
CID 76312605
4,4'-({4-[(4-bromobenzyl)oxy]phenyl}methanediyl)bis(3-methyl-1H-pyrazol-5-ol)
CID 3485373
[(3-hydroxy-5-methyl-1H-pyrazol-4-yl)(4-methoxyphenyl)methyl]propanedinitrile
CID 5130783
4,4'-[(3-bromo-4-ethoxy-5-methoxyphenyl)methanediyl]bis(3-methyl-1H-pyrazol-5-ol)
CID 2913323
4-[(4-ethoxyphenyl)(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]-3-methyl-1H-pyrazol-5-ol
CID 2915897
4,4'-((4-Methoxyphenyl)methylene)bis(3-methyl-1h-pyrazol-5-ol)
CID 2921278
4,4'-({2-[(4-bromobenzyl)oxy]phenyl}methanediyl)bis(3-methyl-1H-pyrazol-5-ol)
CID 2922134

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-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-4-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (CID 2912105) is 4-[(3-bromo-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-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-4-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one is COc1ccc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc1Br.
What is the InChIKey of 4-[(3-bromo-4-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The InChIKey is UWASQDVISCGIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O3/c1-7-12(15(22)20-18-7)14(13-8(2)19-21-16(13)23)9-4-5-11(24-3)10(17)6-9/h4-6,14H,1-3H3,(H2,18,20,22)(H2,19,21,23).
What are the key properties of 4-[(3-bromo-4-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
4-[(3-bromo-4-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one has a molecular weight of 393.24 g/mol, XLogP of 2.29, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 2912105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).