2-[1-(4-bromophenyl)-2-oxopentan-3-yl]-4-[(3-methoxyphenyl)methyl]-6-methylpyridazin-3-one

C24H25BrN2O3 — CID 157325929

IUPAC2-[1-(4-bromophenyl)-2-oxopentan-3-yl]-4-[(3-methoxyphenyl)methyl]-6-methylpyridazin-3-one
SMILESCCC(C(=O)Cc1ccc(Br)cc1)n1nc(C)cc(Cc2cccc(OC)c2)c1=O
InChIInChI=1S/C24H25BrN2O3/c1-4-22(23(28)15-17-8-10-20(25)11-9-17)27-24(29)19(12-16(2)26-27)13-18-6-5-7-21(14-18)30-3/h5-12,14,22H,4,13,15H2,1-3H3
InChIKeyDGNJRHQHXFAVCZ-UHFFFAOYSA-N
MW469.38 g/mol
LogP4.68
Rot. Bonds8

About 2-[1-(4-bromophenyl)-2-oxopentan-3-yl]-4-[(3-methoxyphenyl)methyl]-6-methylpyridazin-3-one

2-[1-(4-bromophenyl)-2-oxopentan-3-yl]-4-[(3-methoxyphenyl)methyl]-6-methylpyridazin-3-one (PubChem CID 157325929) has the molecular formula C24H25BrN2O3 and a molecular weight of 469.38 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)-2-oxopentan-3-yl]-4-[(3-methoxyphenyl)methyl]-6-methylpyridazin-3-one.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)-2-oxopentan-3-yl]-4-[(3-methoxyphenyl)methyl]-6-methylpyridazin-3-one
PubChem CID157325929
Molecular FormulaC24H25BrN2O3
Molecular Weight469.38 g/mol
Exact Mass468.10
IUPAC Name2-[1-(4-bromophenyl)-2-oxopentan-3-yl]-4-[(3-methoxyphenyl)methyl]-6-methylpyridazin-3-one
SMILESCCC(C(=O)Cc1ccc(Br)cc1)n1nc(C)cc(Cc2cccc(OC)c2)c1=O
InChIInChI=1S/C24H25BrN2O3/c1-4-22(23(28)15-17-8-10-20(25)11-9-17)27-24(29)19(12-16(2)26-27)13-18-6-5-7-21(14-18)30-3/h5-12,14,22H,4,13,15H2,1-3H3
InChIKeyDGNJRHQHXFAVCZ-UHFFFAOYSA-N
XLogP4.68
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.38
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(3-fluorophenyl)-3-oxobutan-2-yl]-4-[(3-methoxyphenyl)methyl]-6-methylpyridazin-3-one
CID 157063401
N-(2-bromophenyl)-2-[5-[(3-methoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]propanamide
CID 122487976
2-[3-(4-bromophenyl)-2-oxopropyl]-4-[(3,5-dimethoxyphenyl)methyl]-6-methylpyridazin-3-one
CID 159955119
1-(4-bromophenyl)-3-(3-methoxyphenyl)propan-2-one
CID 55090408
N-(4-bromophenyl)-2-[5-[(3-fluorophenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]propanamide
CID 122487958
2-[3-(4-bromophenyl)-2-oxopropyl]-4-[(3-chlorophenyl)methyl]-6-methylpyridazin-3-one
CID 159955115
6-(3-methoxyphenyl)-2-[2-oxo-1-[4-(trifluoromethyl)phenyl]pentan-3-yl]pyridazin-3-one
CID 158719870
N-(4-bromophenyl)-2-[5-[(3-methoxyphenyl)methyl]-3,4-dimethyl-6-oxopyridazin-1-yl]acetamide
CID 171342877
(3R)-3-(3,5-dimethylpyrazol-1-yl)-N-[(3-methoxyphenyl)methyl]butanamide
CID 92693235
2-(4-bromophenyl)-N-(3-methoxyphenyl)acetamide
CID 2205638
4-bromo-N'-[2-(3-methoxyphenyl)acetyl]benzohydrazide
CID 26912197
1-(5-bromo-2-methylphenyl)-2-(3-methoxyphenyl)ethanone
CID 65308121

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromophenyl)-2-oxopentan-3-yl]-4-[(3-methoxyphenyl)methyl]-6-methylpyridazin-3-one?
The IUPAC name of 2-[1-(4-bromophenyl)-2-oxopentan-3-yl]-4-[(3-methoxyphenyl)methyl]-6-methylpyridazin-3-one (CID 157325929) is 2-[1-(4-bromophenyl)-2-oxopentan-3-yl]-4-[(3-methoxyphenyl)methyl]-6-methylpyridazin-3-one.
What is the SMILES notation for 2-[1-(4-bromophenyl)-2-oxopentan-3-yl]-4-[(3-methoxyphenyl)methyl]-6-methylpyridazin-3-one?
The canonical SMILES for 2-[1-(4-bromophenyl)-2-oxopentan-3-yl]-4-[(3-methoxyphenyl)methyl]-6-methylpyridazin-3-one is CCC(C(=O)Cc1ccc(Br)cc1)n1nc(C)cc(Cc2cccc(OC)c2)c1=O.
What is the InChIKey of 2-[1-(4-bromophenyl)-2-oxopentan-3-yl]-4-[(3-methoxyphenyl)methyl]-6-methylpyridazin-3-one?
The InChIKey is DGNJRHQHXFAVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN2O3/c1-4-22(23(28)15-17-8-10-20(25)11-9-17)27-24(29)19(12-16(2)26-27)13-18-6-5-7-21(14-18)30-3/h5-12,14,22H,4,13,15H2,1-3H3.
What are the key properties of 2-[1-(4-bromophenyl)-2-oxopentan-3-yl]-4-[(3-methoxyphenyl)methyl]-6-methylpyridazin-3-one?
2-[1-(4-bromophenyl)-2-oxopentan-3-yl]-4-[(3-methoxyphenyl)methyl]-6-methylpyridazin-3-one has a molecular weight of 469.38 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromophenyl)-2-oxopentan-3-yl]-4-[(3-methoxyphenyl)methyl]-6-methylpyridazin-3-one is sourced from PubChem (CID 157325929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).