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

C17H19BrN4O3 — CID 91962746

IUPAC4-[(5-bromo-2-ethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCCOc1ccc(Br)cc1C(c1c(C)[nH][nH]c1=O)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C17H19BrN4O3/c1-4-25-12-6-5-10(18)7-11(12)15(13-8(2)19-21-16(13)23)14-9(3)20-22-17(14)24/h5-7,15H,4H2,1-3H3,(H2,19,21,23)(H2,20,22,24)
InChIKeyJQSAMGJFRRGTEK-UHFFFAOYSA-N
MW407.27 g/mol
LogP2.68
Rot. Bonds5

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

4-[(5-bromo-2-ethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (PubChem CID 91962746) has the molecular formula C17H19BrN4O3 and a molecular weight of 407.27 g/mol. Its IUPAC name is 4-[(5-bromo-2-ethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(5-bromo-2-ethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
PubChem CID91962746
Molecular FormulaC17H19BrN4O3
Molecular Weight407.27 g/mol
Exact Mass406.06
IUPAC Name4-[(5-bromo-2-ethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCCOc1ccc(Br)cc1C(c1c(C)[nH][nH]c1=O)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C17H19BrN4O3/c1-4-25-12-6-5-10(18)7-11(12)15(13-8(2)19-21-16(13)23)14-9(3)20-22-17(14)24/h5-7,15H,4H2,1-3H3,(H2,19,21,23)(H2,20,22,24)
InChIKeyJQSAMGJFRRGTEK-UHFFFAOYSA-N
XLogP2.68
TPSA106.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.27
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 4-[(5-bromo-2-ethoxyphenyl)-(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-[(3-ethoxy-4-hydroxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 3154563
4-[(2-ethoxynaphthalen-1-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;hydrochloride
CID 163329186
1-(5-bromo-2-ethoxyphenyl)-1-chloropropan-2-one
CID 131321559
1-(5-bromo-2-ethoxyphenyl)propan-1-amine
CID 43243938
4-[(5-bromo-2-propoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 91962672
(2R)-2-amino-2-(5-bromo-2-ethoxyphenyl)ethanol
CID 66515336
3-amino-3-(5-bromo-2-ethoxyphenyl)propanoic acid
CID 53417383
4-bromo-2-[chloro-(4-methylphenyl)methyl]-1-ethoxybenzene
CID 63434314
(1S)-1-(5-bromo-2-ethoxyphenyl)propan-1-amine;hydrochloride
CID 171226068
4-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 4546281
4-bromo-2-[bromo(cyclopropyl)methyl]-1-ethoxybenzene
CID 63442485
(5-bromo-2-ethoxyphenyl)-(5-bromo-2-methylphenyl)methanol
CID 65306945

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-ethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(5-bromo-2-ethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (CID 91962746) is 4-[(5-bromo-2-ethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[(5-bromo-2-ethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(5-bromo-2-ethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one is CCOc1ccc(Br)cc1C(c1c(C)[nH][nH]c1=O)c1c(C)[nH][nH]c1=O.
What is the InChIKey of 4-[(5-bromo-2-ethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The InChIKey is JQSAMGJFRRGTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4O3/c1-4-25-12-6-5-10(18)7-11(12)15(13-8(2)19-21-16(13)23)14-9(3)20-22-17(14)24/h5-7,15H,4H2,1-3H3,(H2,19,21,23)(H2,20,22,24).
What are the key properties of 4-[(5-bromo-2-ethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
4-[(5-bromo-2-ethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one has a molecular weight of 407.27 g/mol, XLogP of 2.68, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-ethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 91962746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).