N-(2-bromophenyl)-2-[5-[(3-methoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]propanamide

C22H22BrN3O3 — CID 122487976

IUPACN-(2-bromophenyl)-2-[5-[(3-methoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]propanamide
SMILESCOc1cccc(Cc2cc(C)nn(C(C)C(=O)Nc3ccccc3Br)c2=O)c1
InChIInChI=1S/C22H22BrN3O3/c1-14-11-17(12-16-7-6-8-18(13-16)29-3)22(28)26(25-14)15(2)21(27)24-20-10-5-4-9-19(20)23/h4-11,13,15H,12H2,1-3H3,(H,24,27)
InChIKeyVIVXIOLZJALYNR-UHFFFAOYSA-N
MW456.34 g/mol
LogP4.11
Rot. Bonds6

About N-(2-bromophenyl)-2-[5-[(3-methoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]propanamide

N-(2-bromophenyl)-2-[5-[(3-methoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]propanamide (PubChem CID 122487976) has the molecular formula C22H22BrN3O3 and a molecular weight of 456.34 g/mol. Its IUPAC name is N-(2-bromophenyl)-2-[5-[(3-methoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]propanamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-2-[5-[(3-methoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]propanamide
PubChem CID122487976
Molecular FormulaC22H22BrN3O3
Molecular Weight456.34 g/mol
Exact Mass455.08
IUPAC NameN-(2-bromophenyl)-2-[5-[(3-methoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]propanamide
SMILESCOc1cccc(Cc2cc(C)nn(C(C)C(=O)Nc3ccccc3Br)c2=O)c1
InChIInChI=1S/C22H22BrN3O3/c1-14-11-17(12-16-7-6-8-18(13-16)29-3)22(28)26(25-14)15(2)21(27)24-20-10-5-4-9-19(20)23/h4-11,13,15H,12H2,1-3H3,(H,24,27)
InChIKeyVIVXIOLZJALYNR-UHFFFAOYSA-N
XLogP4.11
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 54.11
H-Bond Donors ≤ 51
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-(4-bromophenyl)-2-[5-[(3-fluorophenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]propanamide
CID 122487958
2-[1-(4-bromophenyl)-2-oxopentan-3-yl]-4-[(3-methoxyphenyl)methyl]-6-methylpyridazin-3-one
CID 157325929
(2R)-N-(2-bromophenyl)-2-(3-methoxyphenoxy)propanamide
CID 92673477
(2S)-N-(2-bromophenyl)-2-(3-methoxyphenoxy)propanamide
CID 92673476
[2-(2-bromoanilino)-2-oxoethyl] 2-(3-methoxyphenyl)acetate
CID 8792879
(2S)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(3-methoxyphenyl)methyl]propanamide
CID 95075170
2-(3-methoxyphenyl)-N-[2-(6-oxo-1H-pyridazin-3-yl)phenyl]acetamide
CID 71804998
N-(2-chlorophenyl)-2-[4-(3-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]propanamide
CID 53056375
(3R)-3-(3,5-dimethylpyrazol-1-yl)-N-[(3-methoxyphenyl)methyl]butanamide
CID 92693235
2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-(3-methoxyphenyl)propanamide
CID 90517885
2-[(2-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid
CID 60793232

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-2-[5-[(3-methoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]propanamide?
The IUPAC name of N-(2-bromophenyl)-2-[5-[(3-methoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]propanamide (CID 122487976) is N-(2-bromophenyl)-2-[5-[(3-methoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]propanamide.
What is the SMILES notation for N-(2-bromophenyl)-2-[5-[(3-methoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]propanamide?
The canonical SMILES for N-(2-bromophenyl)-2-[5-[(3-methoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]propanamide is COc1cccc(Cc2cc(C)nn(C(C)C(=O)Nc3ccccc3Br)c2=O)c1.
What is the InChIKey of N-(2-bromophenyl)-2-[5-[(3-methoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]propanamide?
The InChIKey is VIVXIOLZJALYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O3/c1-14-11-17(12-16-7-6-8-18(13-16)29-3)22(28)26(25-14)15(2)21(27)24-20-10-5-4-9-19(20)23/h4-11,13,15H,12H2,1-3H3,(H,24,27).
What are the key properties of N-(2-bromophenyl)-2-[5-[(3-methoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]propanamide?
N-(2-bromophenyl)-2-[5-[(3-methoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]propanamide has a molecular weight of 456.34 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-2-[5-[(3-methoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]propanamide is sourced from PubChem (CID 122487976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).