N-(4-bromophenyl)-2-[5-[(2-methoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]propanamide

C22H22BrN3O3 — CID 122487970

IUPACN-(4-bromophenyl)-2-[5-[(2-methoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]propanamide
SMILESCOc1ccccc1Cc1cc(C)nn(C(C)C(=O)Nc2ccc(Br)cc2)c1=O
InChIInChI=1S/C22H22BrN3O3/c1-14-12-17(13-16-6-4-5-7-20(16)29-3)22(28)26(25-14)15(2)21(27)24-19-10-8-18(23)9-11-19/h4-12,15H,13H2,1-3H3,(H,24,27)
InChIKeyLGJPEUSWMLKDTO-UHFFFAOYSA-N
MW456.34 g/mol
LogP4.11
Rot. Bonds6

About N-(4-bromophenyl)-2-[5-[(2-methoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]propanamide

N-(4-bromophenyl)-2-[5-[(2-methoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]propanamide (PubChem CID 122487970) has the molecular formula C22H22BrN3O3 and a molecular weight of 456.34 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[5-[(2-methoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]propanamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[5-[(2-methoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]propanamide
PubChem CID122487970
Molecular FormulaC22H22BrN3O3
Molecular Weight456.34 g/mol
Exact Mass455.08
IUPAC NameN-(4-bromophenyl)-2-[5-[(2-methoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]propanamide
SMILESCOc1ccccc1Cc1cc(C)nn(C(C)C(=O)Nc2ccc(Br)cc2)c1=O
InChIInChI=1S/C22H22BrN3O3/c1-14-12-17(13-16-6-4-5-7-20(16)29-3)22(28)26(25-14)15(2)21(27)24-19-10-8-18(23)9-11-19/h4-12,15H,13H2,1-3H3,(H,24,27)
InChIKeyLGJPEUSWMLKDTO-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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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[5-[(2-methoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]propanamide?
The IUPAC name of N-(4-bromophenyl)-2-[5-[(2-methoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]propanamide (CID 122487970) is N-(4-bromophenyl)-2-[5-[(2-methoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]propanamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[5-[(2-methoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]propanamide?
The canonical SMILES for N-(4-bromophenyl)-2-[5-[(2-methoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]propanamide is COc1ccccc1Cc1cc(C)nn(C(C)C(=O)Nc2ccc(Br)cc2)c1=O.
What is the InChIKey of N-(4-bromophenyl)-2-[5-[(2-methoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]propanamide?
The InChIKey is LGJPEUSWMLKDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O3/c1-14-12-17(13-16-6-4-5-7-20(16)29-3)22(28)26(25-14)15(2)21(27)24-19-10-8-18(23)9-11-19/h4-12,15H,13H2,1-3H3,(H,24,27).
What are the key properties of N-(4-bromophenyl)-2-[5-[(2-methoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]propanamide?
N-(4-bromophenyl)-2-[5-[(2-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-(4-bromophenyl)-2-[5-[(2-methoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]propanamide is sourced from PubChem (CID 122487970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).