6-(4-chlorophenyl)-2-(3,5-dichlorophenyl)-4-[(3R)-4-hydroxy-3-methylbutanoyl]pyridazin-3-one

C21H17Cl3N2O3 — CID 158167730

IUPAC6-(4-chlorophenyl)-2-(3,5-dichlorophenyl)-4-[(3R)-4-hydroxy-3-methylbutanoyl]pyridazin-3-one
SMILESC[C@@H](CO)CC(=O)c1cc(-c2ccc(Cl)cc2)nn(-c2cc(Cl)cc(Cl)c2)c1=O
InChIInChI=1S/C21H17Cl3N2O3/c1-12(11-27)6-20(28)18-10-19(13-2-4-14(22)5-3-13)25-26(21(18)29)17-8-15(23)7-16(24)9-17/h2-5,7-10,12,27H,6,11H2,1H3/t12-/m1/s1
InChIKeyFXAZNDRPLLKYNU-GFCCVEGCSA-N
MW451.74 g/mol
LogP5.06
Rot. Bonds6

About 6-(4-chlorophenyl)-2-(3,5-dichlorophenyl)-4-[(3R)-4-hydroxy-3-methylbutanoyl]pyridazin-3-one

6-(4-chlorophenyl)-2-(3,5-dichlorophenyl)-4-[(3R)-4-hydroxy-3-methylbutanoyl]pyridazin-3-one (PubChem CID 158167730) has the molecular formula C21H17Cl3N2O3 and a molecular weight of 451.74 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2-(3,5-dichlorophenyl)-4-[(3R)-4-hydroxy-3-methylbutanoyl]pyridazin-3-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2-(3,5-dichlorophenyl)-4-[(3R)-4-hydroxy-3-methylbutanoyl]pyridazin-3-one
PubChem CID158167730
Molecular FormulaC21H17Cl3N2O3
Molecular Weight451.74 g/mol
Exact Mass450.03
IUPAC Name6-(4-chlorophenyl)-2-(3,5-dichlorophenyl)-4-[(3R)-4-hydroxy-3-methylbutanoyl]pyridazin-3-one
SMILESC[C@@H](CO)CC(=O)c1cc(-c2ccc(Cl)cc2)nn(-c2cc(Cl)cc(Cl)c2)c1=O
InChIInChI=1S/C21H17Cl3N2O3/c1-12(11-27)6-20(28)18-10-19(13-2-4-14(22)5-3-13)25-26(21(18)29)17-8-15(23)7-16(24)9-17/h2-5,7-10,12,27H,6,11H2,1H3/t12-/m1/s1
InChIKeyFXAZNDRPLLKYNU-GFCCVEGCSA-N
XLogP5.06
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.74
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-chlorophenyl)-N-(1-hydroxy-3-methylbutan-2-yl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
CID 135304175
6-(4-chloro-3-fluorophenyl)-2-(3-fluorophenyl)-4-(4-hydroxy-3-methylpentanoyl)pyridazin-3-one
CID 158568894
6-(4-chlorophenyl)-N-[4-(hydroxymethyl)-1-propan-2-ylpiperidin-4-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
CID 164896816
6-(4-chlorophenyl)-2-(5-fluorothiophen-2-yl)-N-(1-hydroxypropan-2-yl)-3-oxopyridazine-4-carboxamide
CID 155337548
6-(4-chlorophenyl)-N-(1-hydroxy-3-methoxypropan-2-yl)-3-oxo-2-pyridin-3-ylpyridazine-4-carboxamide
CID 142411146
6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-N-[1-(1-methylpyrazol-4-yl)ethyl]-3-oxopyridazine-4-carboxamide
CID 175278146
N-(1-amino-1-oxopropan-2-yl)-6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
CID 167517948
6-(4-chlorophenyl)-2-(3,5-difluorophenyl)-3-oxo-N-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]pyridazine-4-carboxamide
CID 175383176
6-(4-chlorophenyl)-2-(3-fluorophenyl)-N-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]-3-oxopyridazine-4-carboxamide
CID 138634063
6-(4-chlorophenyl)-N-[(1S)-1-cyclopropyl-2-hydroxyethyl]-3-oxo-2-pyridin-3-ylpyridazine-4-carboxamide
CID 135303776
6-(4-chlorophenyl)-2-[1-(difluoromethyl)pyrazol-4-yl]-3-oxo-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyridazine-4-carboxamide
CID 155351324
6-(4-chlorophenyl)-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-3-oxo-2-(1,2-thiazol-4-yl)pyridazine-4-carboxamide
CID 142411098

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2-(3,5-dichlorophenyl)-4-[(3R)-4-hydroxy-3-methylbutanoyl]pyridazin-3-one?
The IUPAC name of 6-(4-chlorophenyl)-2-(3,5-dichlorophenyl)-4-[(3R)-4-hydroxy-3-methylbutanoyl]pyridazin-3-one (CID 158167730) is 6-(4-chlorophenyl)-2-(3,5-dichlorophenyl)-4-[(3R)-4-hydroxy-3-methylbutanoyl]pyridazin-3-one.
What is the SMILES notation for 6-(4-chlorophenyl)-2-(3,5-dichlorophenyl)-4-[(3R)-4-hydroxy-3-methylbutanoyl]pyridazin-3-one?
The canonical SMILES for 6-(4-chlorophenyl)-2-(3,5-dichlorophenyl)-4-[(3R)-4-hydroxy-3-methylbutanoyl]pyridazin-3-one is C[C@@H](CO)CC(=O)c1cc(-c2ccc(Cl)cc2)nn(-c2cc(Cl)cc(Cl)c2)c1=O.
What is the InChIKey of 6-(4-chlorophenyl)-2-(3,5-dichlorophenyl)-4-[(3R)-4-hydroxy-3-methylbutanoyl]pyridazin-3-one?
The InChIKey is FXAZNDRPLLKYNU-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H17Cl3N2O3/c1-12(11-27)6-20(28)18-10-19(13-2-4-14(22)5-3-13)25-26(21(18)29)17-8-15(23)7-16(24)9-17/h2-5,7-10,12,27H,6,11H2,1H3/t12-/m1/s1.
What are the key properties of 6-(4-chlorophenyl)-2-(3,5-dichlorophenyl)-4-[(3R)-4-hydroxy-3-methylbutanoyl]pyridazin-3-one?
6-(4-chlorophenyl)-2-(3,5-dichlorophenyl)-4-[(3R)-4-hydroxy-3-methylbutanoyl]pyridazin-3-one has a molecular weight of 451.74 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2-(3,5-dichlorophenyl)-4-[(3R)-4-hydroxy-3-methylbutanoyl]pyridazin-3-one is sourced from PubChem (CID 158167730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).