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

C20H24FN3O4S — CID 55805230

IUPAC2-(1,1-dioxothiolan-3-yl)-6-[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]-4,5-dihydropyridazin-3-one
SMILESO=C(C1=NN(C2CCS(=O)(=O)C2)C(=O)CC1)N1CCCC1Cc1cccc(F)c1
InChIInChI=1S/C20H24FN3O4S/c21-15-4-1-3-14(11-15)12-16-5-2-9-23(16)20(26)18-6-7-19(25)24(22-18)17-8-10-29(27,28)13-17/h1,3-4,11,16-17H,2,5-10,12-13H2
InChIKeyIKMZKVJIJKMNRS-UHFFFAOYSA-N
MW421.49 g/mol
LogP1.52
Rot. Bonds4

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

2-(1,1-dioxothiolan-3-yl)-6-[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]-4,5-dihydropyridazin-3-one (PubChem CID 55805230) has the molecular formula C20H24FN3O4S and a molecular weight of 421.49 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-6-[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]-4,5-dihydropyridazin-3-one.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-6-[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]-4,5-dihydropyridazin-3-one
PubChem CID55805230
Molecular FormulaC20H24FN3O4S
Molecular Weight421.49 g/mol
Exact Mass421.15
IUPAC Name2-(1,1-dioxothiolan-3-yl)-6-[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]-4,5-dihydropyridazin-3-one
SMILESO=C(C1=NN(C2CCS(=O)(=O)C2)C(=O)CC1)N1CCCC1Cc1cccc(F)c1
InChIInChI=1S/C20H24FN3O4S/c21-15-4-1-3-14(11-15)12-16-5-2-9-23(16)20(26)18-6-7-19(25)24(22-18)17-8-10-29(27,28)13-17/h1,3-4,11,16-17H,2,5-10,12-13H2
InChIKeyIKMZKVJIJKMNRS-UHFFFAOYSA-N
XLogP1.52
TPSA87.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one
CID 94106743
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-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-4,5-dihydropyridazin-3-one
CID 55396237
2-(1,1-dioxothiolan-3-yl)-6-[4-(2-phenylethyl)piperidine-1-carbonyl]-4,5-dihydropyridazin-3-one
CID 55478862
6-[(2R)-2-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one
CID 94635684
2-amino-1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]ethanone;hydrochloride
CID 119296824
[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 55805135
6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-2-[(3R)-1,1-dioxothiolan-3-yl]-4,5-dihydropyridazin-3-one
CID 30933642
6-(2,3-dihydroindole-1-carbonyl)-2-[(3R)-1,1-dioxothiolan-3-yl]-4,5-dihydropyridazin-3-one
CID 7875808
2-(1,1-dioxothiolan-3-yl)-6-(3-ethylpiperidine-1-carbonyl)-4,5-dihydropyridazin-3-one
CID 55655130
[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 71880144
1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2-(3-methylphenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 52506814

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-6-[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]-4,5-dihydropyridazin-3-one?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-6-[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]-4,5-dihydropyridazin-3-one (CID 55805230) is 2-(1,1-dioxothiolan-3-yl)-6-[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]-4,5-dihydropyridazin-3-one.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-6-[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]-4,5-dihydropyridazin-3-one?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-6-[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]-4,5-dihydropyridazin-3-one is O=C(C1=NN(C2CCS(=O)(=O)C2)C(=O)CC1)N1CCCC1Cc1cccc(F)c1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-6-[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]-4,5-dihydropyridazin-3-one?
The InChIKey is IKMZKVJIJKMNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O4S/c21-15-4-1-3-14(11-15)12-16-5-2-9-23(16)20(26)18-6-7-19(25)24(22-18)17-8-10-29(27,28)13-17/h1,3-4,11,16-17H,2,5-10,12-13H2.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-6-[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]-4,5-dihydropyridazin-3-one?
2-(1,1-dioxothiolan-3-yl)-6-[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]-4,5-dihydropyridazin-3-one has a molecular weight of 421.49 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-6-[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]-4,5-dihydropyridazin-3-one is sourced from PubChem (CID 55805230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).