1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-N-[3-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-3-carboxamide

C16H16F3N3O4S — CID 8762491

IUPAC1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-N-[3-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-3-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1
InChIInChI=1S/C16H16F3N3O4S/c17-16(18,19)10-2-1-3-11(8-10)20-15(24)13-4-5-14(23)22(21-13)12-6-7-27(25,26)9-12/h1-3,8,12H,4-7,9H2,(H,20,24)/t12-/m1/s1
InChIKeyGJZRDRMOYZHNSP-GFCCVEGCSA-N
MW403.38 g/mol
LogP1.81
Rot. Bonds3

About 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-N-[3-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-3-carboxamide

1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-N-[3-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-3-carboxamide (PubChem CID 8762491) has the molecular formula C16H16F3N3O4S and a molecular weight of 403.38 g/mol. Its IUPAC name is 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-N-[3-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

Compound Name1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-N-[3-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-3-carboxamide
PubChem CID8762491
Molecular FormulaC16H16F3N3O4S
Molecular Weight403.38 g/mol
Exact Mass403.08
IUPAC Name1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-N-[3-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-3-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1
InChIInChI=1S/C16H16F3N3O4S/c17-16(18,19)10-2-1-3-11(8-10)20-15(24)13-4-5-14(23)22(21-13)12-6-7-27(25,26)9-12/h1-3,8,12H,4-7,9H2,(H,20,24)/t12-/m1/s1
InChIKeyGJZRDRMOYZHNSP-GFCCVEGCSA-N
XLogP1.81
TPSA95.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.38
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 25479676
N-(3-chloro-4-fluorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 25498808
N-(3,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 17420346
1-(1,1-dioxothiolan-3-yl)-6-oxo-N-[2-propoxy-5-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-3-carboxamide
CID 42884545
N-(5-chloro-2-fluorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 25439081
1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2,6-di(propan-2-yl)phenyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 8778815
1-[(3R)-1,1-dioxothiolan-3-yl]-N-(9-ethylcarbazol-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 41093286
N-(2-tert-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 17490128
1-[(3R)-1,1-dioxothiolan-3-yl]-N-(4-methyl-2-pyridinyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 25391678
1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-N-(2,2,2-trifluoroethyl)-4,5-dihydropyridazine-3-carboxamide
CID 94104187
1-(1,1-dioxothiolan-3-yl)-N-[3-methyl-4-(tetrazol-1-yl)phenyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 43055437
N-(2,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 42906742

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-N-[3-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-3-carboxamide?
The IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-N-[3-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-3-carboxamide (CID 8762491) is 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-N-[3-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-3-carboxamide.
What is the SMILES notation for 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-N-[3-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-3-carboxamide?
The canonical SMILES for 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-N-[3-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-3-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1.
What is the InChIKey of 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-N-[3-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-3-carboxamide?
The InChIKey is GJZRDRMOYZHNSP-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H16F3N3O4S/c17-16(18,19)10-2-1-3-11(8-10)20-15(24)13-4-5-14(23)22(21-13)12-6-7-27(25,26)9-12/h1-3,8,12H,4-7,9H2,(H,20,24)/t12-/m1/s1.
What are the key properties of 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-N-[3-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-3-carboxamide?
1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-N-[3-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 403.38 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-N-[3-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 8762491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).