6-(4-chlorophenyl)-N-[(2S)-1-hydroxy-3-iminopropan-2-yl]-3-oxo-2-pyridin-3-ylpyridazine-4-carboxamide

C19H16ClN5O3 — CID 156513223

IUPAC6-(4-chlorophenyl)-N-[(2S)-1-hydroxy-3-iminopropan-2-yl]-3-oxo-2-pyridin-3-ylpyridazine-4-carboxamide
SMILES[H]/N=C/[C@@H](CO)NC(=O)c1cc(-c2ccc(Cl)cc2)nn(-c2cccnc2)c1=O
InChIInChI=1S/C19H16ClN5O3/c20-13-5-3-12(4-6-13)17-8-16(18(27)23-14(9-21)11-26)19(28)25(24-17)15-2-1-7-22-10-15/h1-10,14,21,26H,11H2,(H,23,27)/b21-9+/t14-/m0/s1
InChIKeyHUDKIATWZFFXGF-SLSPDHCBSA-N
MW397.82 g/mol
LogP1.69
Rot. Bonds6

About 6-(4-chlorophenyl)-N-[(2S)-1-hydroxy-3-iminopropan-2-yl]-3-oxo-2-pyridin-3-ylpyridazine-4-carboxamide

6-(4-chlorophenyl)-N-[(2S)-1-hydroxy-3-iminopropan-2-yl]-3-oxo-2-pyridin-3-ylpyridazine-4-carboxamide (PubChem CID 156513223) has the molecular formula C19H16ClN5O3 and a molecular weight of 397.82 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-N-[(2S)-1-hydroxy-3-iminopropan-2-yl]-3-oxo-2-pyridin-3-ylpyridazine-4-carboxamide.

Molecular Properties

Compound Name6-(4-chlorophenyl)-N-[(2S)-1-hydroxy-3-iminopropan-2-yl]-3-oxo-2-pyridin-3-ylpyridazine-4-carboxamide
PubChem CID156513223
Molecular FormulaC19H16ClN5O3
Molecular Weight397.82 g/mol
Exact Mass397.09
IUPAC Name6-(4-chlorophenyl)-N-[(2S)-1-hydroxy-3-iminopropan-2-yl]-3-oxo-2-pyridin-3-ylpyridazine-4-carboxamide
SMILES[H]/N=C/[C@@H](CO)NC(=O)c1cc(-c2ccc(Cl)cc2)nn(-c2cccnc2)c1=O
InChIInChI=1S/C19H16ClN5O3/c20-13-5-3-12(4-6-13)17-8-16(18(27)23-14(9-21)11-26)19(28)25(24-17)15-2-1-7-22-10-15/h1-10,14,21,26H,11H2,(H,23,27)/b21-9+/t14-/m0/s1
InChIKeyHUDKIATWZFFXGF-SLSPDHCBSA-N
XLogP1.69
TPSA120.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.82
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-(4-chlorophenyl)-N-[(1S)-1-cyclopropyl-2-hydroxyethyl]-3-oxo-2-pyridin-3-ylpyridazine-4-carboxamide
CID 135303776
6-(4-chlorophenyl)-N-(1-hydroxy-3-methoxypropan-2-yl)-3-oxo-2-pyridin-3-ylpyridazine-4-carboxamide
CID 142411146
6-(4-chlorophenyl)-N-(2-hydroxy-2-methylpropyl)-3-oxo-2-pyridin-3-ylpyridazine-4-carboxamide
CID 135304049
6-(4-chlorophenyl)-3-oxo-2-pyridin-3-yl-N-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyridazine-4-carboxamide
CID 151372170
methyl 6-(4-chlorophenyl)-3-oxo-2-pyridin-3-ylpyridazine-4-carboxylate
CID 135303887
6-(4-chlorophenyl)-3-oxo-2-pyridin-3-yl-N-(1,1,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)pyridazine-4-carboxamide
CID 175413314
6-[4-(dimethylamino)phenyl]-N-[(2S)-1-hydroxypropan-2-yl]-3-oxo-2-pyridin-3-ylpyridazine-4-carboxamide
CID 135303921
6-(4-chlorophenyl)-N-[(1R,2S)-2-hydroxycyclopentyl]-3-oxo-2-pyridin-3-ylpyridazine-4-carboxamide
CID 135303968
N-(2-hydroxyethyl)-6-(4-methylphenyl)-3-oxo-2-pyridin-3-ylpyridazine-4-carboxamide
CID 142410996
3-oxo-2-pyridin-3-yl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
CID 142411020
3-oxo-2-pyridin-3-yl-N-(1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl)-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
CID 135303973
3-oxo-2-pyridin-3-yl-N-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
CID 175413296

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-N-[(2S)-1-hydroxy-3-iminopropan-2-yl]-3-oxo-2-pyridin-3-ylpyridazine-4-carboxamide?
The IUPAC name of 6-(4-chlorophenyl)-N-[(2S)-1-hydroxy-3-iminopropan-2-yl]-3-oxo-2-pyridin-3-ylpyridazine-4-carboxamide (CID 156513223) is 6-(4-chlorophenyl)-N-[(2S)-1-hydroxy-3-iminopropan-2-yl]-3-oxo-2-pyridin-3-ylpyridazine-4-carboxamide.
What is the SMILES notation for 6-(4-chlorophenyl)-N-[(2S)-1-hydroxy-3-iminopropan-2-yl]-3-oxo-2-pyridin-3-ylpyridazine-4-carboxamide?
The canonical SMILES for 6-(4-chlorophenyl)-N-[(2S)-1-hydroxy-3-iminopropan-2-yl]-3-oxo-2-pyridin-3-ylpyridazine-4-carboxamide is [H]/N=C/[C@@H](CO)NC(=O)c1cc(-c2ccc(Cl)cc2)nn(-c2cccnc2)c1=O.
What is the InChIKey of 6-(4-chlorophenyl)-N-[(2S)-1-hydroxy-3-iminopropan-2-yl]-3-oxo-2-pyridin-3-ylpyridazine-4-carboxamide?
The InChIKey is HUDKIATWZFFXGF-SLSPDHCBSA-N. The full InChI is InChI=1S/C19H16ClN5O3/c20-13-5-3-12(4-6-13)17-8-16(18(27)23-14(9-21)11-26)19(28)25(24-17)15-2-1-7-22-10-15/h1-10,14,21,26H,11H2,(H,23,27)/b21-9+/t14-/m0/s1.
What are the key properties of 6-(4-chlorophenyl)-N-[(2S)-1-hydroxy-3-iminopropan-2-yl]-3-oxo-2-pyridin-3-ylpyridazine-4-carboxamide?
6-(4-chlorophenyl)-N-[(2S)-1-hydroxy-3-iminopropan-2-yl]-3-oxo-2-pyridin-3-ylpyridazine-4-carboxamide has a molecular weight of 397.82 g/mol, XLogP of 1.69, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-N-[(2S)-1-hydroxy-3-iminopropan-2-yl]-3-oxo-2-pyridin-3-ylpyridazine-4-carboxamide is sourced from PubChem (CID 156513223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).