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

C20H16BrF2N3O2 — CID 71825213

IUPAC3-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[(3,5-difluorophenyl)methyl]propanamide
SMILESO=C(CCn1nc(-c2ccc(Br)cc2)ccc1=O)NCc1cc(F)cc(F)c1
InChIInChI=1S/C20H16BrF2N3O2/c21-15-3-1-14(2-4-15)18-5-6-20(28)26(25-18)8-7-19(27)24-12-13-9-16(22)11-17(23)10-13/h1-6,9-11H,7-8,12H2,(H,24,27)
InChIKeyUTOBZJDWDBNCJH-UHFFFAOYSA-N
MW448.27 g/mol
LogP3.66
Rot. Bonds6

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

3-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[(3,5-difluorophenyl)methyl]propanamide (PubChem CID 71825213) has the molecular formula C20H16BrF2N3O2 and a molecular weight of 448.27 g/mol. Its IUPAC name is 3-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[(3,5-difluorophenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[(3,5-difluorophenyl)methyl]propanamide
PubChem CID71825213
Molecular FormulaC20H16BrF2N3O2
Molecular Weight448.27 g/mol
Exact Mass447.04
IUPAC Name3-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[(3,5-difluorophenyl)methyl]propanamide
SMILESO=C(CCn1nc(-c2ccc(Br)cc2)ccc1=O)NCc1cc(F)cc(F)c1
InChIInChI=1S/C20H16BrF2N3O2/c21-15-3-1-14(2-4-15)18-5-6-20(28)26(25-18)8-7-19(27)24-12-13-9-16(22)11-17(23)10-13/h1-6,9-11H,7-8,12H2,(H,24,27)
InChIKeyUTOBZJDWDBNCJH-UHFFFAOYSA-N
XLogP3.66
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.27
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[(3-fluorophenyl)methyl]acetamide
CID 51054627
3-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-(pyridin-2-ylmethyl)propanamide
CID 71825211
N-[(4-fluorophenyl)methyl]-4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide
CID 16885718
4-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-(2,5-difluorophenyl)butanamide
CID 16884849
3-(6-oxo-3-phenylpyridazin-1-yl)-N-[(4-propan-2-ylphenyl)methyl]propanamide
CID 51366020
4-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-[(4-fluorophenyl)methyl]butanamide
CID 16885563
N-[(4-bromophenyl)methyl]-3-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]propanamide
CID 53332363
N-(1,3-benzodioxol-5-ylmethyl)-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide
CID 5156989
4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)butanamide
CID 16885732
N-(4-bromo-2-fluorophenyl)-2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetamide
CID 46923283
2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 7659841
3-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 51103376

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[(3,5-difluorophenyl)methyl]propanamide?
The IUPAC name of 3-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[(3,5-difluorophenyl)methyl]propanamide (CID 71825213) is 3-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[(3,5-difluorophenyl)methyl]propanamide.
What is the SMILES notation for 3-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[(3,5-difluorophenyl)methyl]propanamide?
The canonical SMILES for 3-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[(3,5-difluorophenyl)methyl]propanamide is O=C(CCn1nc(-c2ccc(Br)cc2)ccc1=O)NCc1cc(F)cc(F)c1.
What is the InChIKey of 3-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[(3,5-difluorophenyl)methyl]propanamide?
The InChIKey is UTOBZJDWDBNCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrF2N3O2/c21-15-3-1-14(2-4-15)18-5-6-20(28)26(25-18)8-7-19(27)24-12-13-9-16(22)11-17(23)10-13/h1-6,9-11H,7-8,12H2,(H,24,27).
What are the key properties of 3-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[(3,5-difluorophenyl)methyl]propanamide?
3-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[(3,5-difluorophenyl)methyl]propanamide has a molecular weight of 448.27 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[(3,5-difluorophenyl)methyl]propanamide is sourced from PubChem (CID 71825213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).