6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-2-[(3R)-1,1-dioxothiolan-3-yl]-4,5-dihydropyridazin-3-one

C20H24ClFN4O4S — CID 30933642

IUPAC6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-2-[(3R)-1,1-dioxothiolan-3-yl]-4,5-dihydropyridazin-3-one
SMILESO=C(C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)N1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C20H24ClFN4O4S/c21-16-2-1-3-17(22)15(16)12-24-7-9-25(10-8-24)20(28)18-4-5-19(27)26(23-18)14-6-11-31(29,30)13-14/h1-3,14H,4-13H2/t14-/m1/s1
InChIKeyPPATYYMKWFMFLF-CQSZACIVSA-N
MW470.95 g/mol
LogP1.29
Rot. Bonds4

About 6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-2-[(3R)-1,1-dioxothiolan-3-yl]-4,5-dihydropyridazin-3-one

6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-2-[(3R)-1,1-dioxothiolan-3-yl]-4,5-dihydropyridazin-3-one (PubChem CID 30933642) has the molecular formula C20H24ClFN4O4S and a molecular weight of 470.95 g/mol. Its IUPAC name is 6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-2-[(3R)-1,1-dioxothiolan-3-yl]-4,5-dihydropyridazin-3-one.

Molecular Properties

Compound Name6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-2-[(3R)-1,1-dioxothiolan-3-yl]-4,5-dihydropyridazin-3-one
PubChem CID30933642
Molecular FormulaC20H24ClFN4O4S
Molecular Weight470.95 g/mol
Exact Mass470.12
IUPAC Name6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-2-[(3R)-1,1-dioxothiolan-3-yl]-4,5-dihydropyridazin-3-one
SMILESO=C(C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)N1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C20H24ClFN4O4S/c21-16-2-1-3-17(22)15(16)12-24-7-9-25(10-8-24)20(28)18-4-5-19(27)26(23-18)14-6-11-31(29,30)13-14/h1-3,14H,4-13H2/t14-/m1/s1
InChIKeyPPATYYMKWFMFLF-CQSZACIVSA-N
XLogP1.29
TPSA90.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.95
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-(4-benzylpiperazine-1-carbonyl)-2-(1,1-dioxothiolan-3-yl)-4,5-dihydropyridazin-3-one
CID 42906130
2-(1,1-dioxothiolan-3-yl)-6-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one
CID 55369202
6-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-(1,1-dioxothiolan-3-yl)-4,5-dihydropyridazin-3-one
CID 55474919
2-(1,1-dioxothiolan-3-yl)-6-(4-propan-2-ylpiperazine-1-carbonyl)-4,5-dihydropyridazin-3-one
CID 55588982
2-(1,1-dioxothiolan-3-yl)-6-[4-(2-phenylethyl)piperidine-1-carbonyl]-4,5-dihydropyridazin-3-one
CID 55478862
2-[(3R)-1,1-dioxothiolan-3-yl]-6-[(2R)-2-phenylmorpholine-4-carbonyl]-4,5-dihydropyridazin-3-one
CID 35261734
6-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-4,5-dihydropyridazin-3-one
CID 95389723
6-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-4,5-dihydropyridazin-3-one
CID 30238305
N-(3-chloro-4-fluorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 25498808
N-(5-chloro-2-fluorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 25439081
2-(1,1-dioxothiolan-3-yl)-6-[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]-4,5-dihydropyridazin-3-one
CID 55805230
6-(2,3-dihydroindole-1-carbonyl)-2-[(3R)-1,1-dioxothiolan-3-yl]-4,5-dihydropyridazin-3-one
CID 7875808

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-2-[(3R)-1,1-dioxothiolan-3-yl]-4,5-dihydropyridazin-3-one?
The IUPAC name of 6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-2-[(3R)-1,1-dioxothiolan-3-yl]-4,5-dihydropyridazin-3-one (CID 30933642) is 6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-2-[(3R)-1,1-dioxothiolan-3-yl]-4,5-dihydropyridazin-3-one.
What is the SMILES notation for 6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-2-[(3R)-1,1-dioxothiolan-3-yl]-4,5-dihydropyridazin-3-one?
The canonical SMILES for 6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-2-[(3R)-1,1-dioxothiolan-3-yl]-4,5-dihydropyridazin-3-one is O=C(C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)N1CCN(Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of 6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-2-[(3R)-1,1-dioxothiolan-3-yl]-4,5-dihydropyridazin-3-one?
The InChIKey is PPATYYMKWFMFLF-CQSZACIVSA-N. The full InChI is InChI=1S/C20H24ClFN4O4S/c21-16-2-1-3-17(22)15(16)12-24-7-9-25(10-8-24)20(28)18-4-5-19(27)26(23-18)14-6-11-31(29,30)13-14/h1-3,14H,4-13H2/t14-/m1/s1.
What are the key properties of 6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-2-[(3R)-1,1-dioxothiolan-3-yl]-4,5-dihydropyridazin-3-one?
6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-2-[(3R)-1,1-dioxothiolan-3-yl]-4,5-dihydropyridazin-3-one has a molecular weight of 470.95 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-2-[(3R)-1,1-dioxothiolan-3-yl]-4,5-dihydropyridazin-3-one is sourced from PubChem (CID 30933642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).