(2S)-N-(5-chloro-2,4-dimethoxyphenyl)-2-(6-oxo-3-phenylpyridazin-1-yl)propanamide

C21H20ClN3O4 — CID 28623367

IUPAC(2S)-N-(5-chloro-2,4-dimethoxyphenyl)-2-(6-oxo-3-phenylpyridazin-1-yl)propanamide
SMILESCOc1cc(OC)c(NC(=O)[C@H](C)n2nc(-c3ccccc3)ccc2=O)cc1Cl
InChIInChI=1S/C21H20ClN3O4/c1-13(21(27)23-17-11-15(22)18(28-2)12-19(17)29-3)25-20(26)10-9-16(24-25)14-7-5-4-6-8-14/h4-13H,1-3H3,(H,23,27)/t13-/m0/s1
InChIKeyWBQOVLJAXVMSDI-ZDUSSCGKSA-N
MW413.86 g/mol
LogP3.78
Rot. Bonds6

About (2S)-N-(5-chloro-2,4-dimethoxyphenyl)-2-(6-oxo-3-phenylpyridazin-1-yl)propanamide

(2S)-N-(5-chloro-2,4-dimethoxyphenyl)-2-(6-oxo-3-phenylpyridazin-1-yl)propanamide (PubChem CID 28623367) has the molecular formula C21H20ClN3O4 and a molecular weight of 413.86 g/mol. Its IUPAC name is (2S)-N-(5-chloro-2,4-dimethoxyphenyl)-2-(6-oxo-3-phenylpyridazin-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(5-chloro-2,4-dimethoxyphenyl)-2-(6-oxo-3-phenylpyridazin-1-yl)propanamide
PubChem CID28623367
Molecular FormulaC21H20ClN3O4
Molecular Weight413.86 g/mol
Exact Mass413.11
IUPAC Name(2S)-N-(5-chloro-2,4-dimethoxyphenyl)-2-(6-oxo-3-phenylpyridazin-1-yl)propanamide
SMILESCOc1cc(OC)c(NC(=O)[C@H](C)n2nc(-c3ccccc3)ccc2=O)cc1Cl
InChIInChI=1S/C21H20ClN3O4/c1-13(21(27)23-17-11-15(22)18(28-2)12-19(17)29-3)25-20(26)10-9-16(24-25)14-7-5-4-6-8-14/h4-13H,1-3H3,(H,23,27)/t13-/m0/s1
InChIKeyWBQOVLJAXVMSDI-ZDUSSCGKSA-N
XLogP3.78
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(3-methoxyphenyl)-2-(6-oxo-3-phenylpyridazin-1-yl)propanamide
CID 28623082
(2R)-2-[3-(3-acetamido-4-methylphenyl)-6-oxopyridazin-1-yl]-N-(3-chloro-4-methoxyphenyl)propanamide
CID 27243865
N-(2,5-dimethoxyphenyl)-2-(6-oxo-3-phenylpyridazin-1-yl)butanamide
CID 25249749
(2R)-N-(2,4-dimethoxyphenyl)-2-(6-oxo-3-phenylpyridazin-1-yl)butanamide
CID 28623427
4-[2-(6-oxo-3-phenylpyridazin-1-yl)propanoylamino]thiophene-3-carboxamide
CID 126852034
2-(3-cyclopropyl-6-oxopyridazin-1-yl)-N-(2-methoxyphenyl)propanamide
CID 122278784
(2S)-N-(2-methylphenyl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propanamide
CID 92735308
N-(3-chloro-2-methylphenyl)-2-[3-(3,4-dimethylphenyl)-6-oxopyridazin-1-yl]propanamide
CID 50744781
N-(5-chloro-2,4-dimethoxyphenyl)benzamide
CID 835257
N-(2-fluorophenyl)-2-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)propanamide
CID 121101246
N-(3,4-dimethylphenyl)-2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]propanamide
CID 142338864
2-[3-(3-chlorophenyl)-6-oxopyridazin-1-yl]-N-(2,4-difluorophenyl)propanamide
CID 56921831

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-chloro-2,4-dimethoxyphenyl)-2-(6-oxo-3-phenylpyridazin-1-yl)propanamide?
The IUPAC name of (2S)-N-(5-chloro-2,4-dimethoxyphenyl)-2-(6-oxo-3-phenylpyridazin-1-yl)propanamide (CID 28623367) is (2S)-N-(5-chloro-2,4-dimethoxyphenyl)-2-(6-oxo-3-phenylpyridazin-1-yl)propanamide.
What is the SMILES notation for (2S)-N-(5-chloro-2,4-dimethoxyphenyl)-2-(6-oxo-3-phenylpyridazin-1-yl)propanamide?
The canonical SMILES for (2S)-N-(5-chloro-2,4-dimethoxyphenyl)-2-(6-oxo-3-phenylpyridazin-1-yl)propanamide is COc1cc(OC)c(NC(=O)[C@H](C)n2nc(-c3ccccc3)ccc2=O)cc1Cl.
What is the InChIKey of (2S)-N-(5-chloro-2,4-dimethoxyphenyl)-2-(6-oxo-3-phenylpyridazin-1-yl)propanamide?
The InChIKey is WBQOVLJAXVMSDI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H20ClN3O4/c1-13(21(27)23-17-11-15(22)18(28-2)12-19(17)29-3)25-20(26)10-9-16(24-25)14-7-5-4-6-8-14/h4-13H,1-3H3,(H,23,27)/t13-/m0/s1.
What are the key properties of (2S)-N-(5-chloro-2,4-dimethoxyphenyl)-2-(6-oxo-3-phenylpyridazin-1-yl)propanamide?
(2S)-N-(5-chloro-2,4-dimethoxyphenyl)-2-(6-oxo-3-phenylpyridazin-1-yl)propanamide has a molecular weight of 413.86 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-chloro-2,4-dimethoxyphenyl)-2-(6-oxo-3-phenylpyridazin-1-yl)propanamide is sourced from PubChem (CID 28623367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).