6-(4-chlorophenyl)-2-(3-fluorocyclohepta-1,3,5-trien-1-yl)-3-oxopyridazine-4-carboxamide

C18H13ClFN3O2 — CID 166729506

IUPAC6-(4-chlorophenyl)-2-(3-fluorocyclohepta-1,3,5-trien-1-yl)-3-oxopyridazine-4-carboxamide
SMILESNC(=O)c1cc(-c2ccc(Cl)cc2)nn(C2=CC(F)=CC=CC2)c1=O
InChIInChI=1S/C18H13ClFN3O2/c19-12-7-5-11(6-8-12)16-10-15(17(21)24)18(25)23(22-16)14-4-2-1-3-13(20)9-14/h1-3,5-10H,4H2,(H2,21,24)
InChIKeyHFIBPGKAAPDSLV-UHFFFAOYSA-N
MW357.77 g/mol
LogP3.32
Rot. Bonds3

About 6-(4-chlorophenyl)-2-(3-fluorocyclohepta-1,3,5-trien-1-yl)-3-oxopyridazine-4-carboxamide

6-(4-chlorophenyl)-2-(3-fluorocyclohepta-1,3,5-trien-1-yl)-3-oxopyridazine-4-carboxamide (PubChem CID 166729506) has the molecular formula C18H13ClFN3O2 and a molecular weight of 357.77 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2-(3-fluorocyclohepta-1,3,5-trien-1-yl)-3-oxopyridazine-4-carboxamide.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2-(3-fluorocyclohepta-1,3,5-trien-1-yl)-3-oxopyridazine-4-carboxamide
PubChem CID166729506
Molecular FormulaC18H13ClFN3O2
Molecular Weight357.77 g/mol
Exact Mass357.07
IUPAC Name6-(4-chlorophenyl)-2-(3-fluorocyclohepta-1,3,5-trien-1-yl)-3-oxopyridazine-4-carboxamide
SMILESNC(=O)c1cc(-c2ccc(Cl)cc2)nn(C2=CC(F)=CC=CC2)c1=O
InChIInChI=1S/C18H13ClFN3O2/c19-12-7-5-11(6-8-12)16-10-15(17(21)24)18(25)23(22-16)14-4-2-1-3-13(20)9-14/h1-3,5-10H,4H2,(H2,21,24)
InChIKeyHFIBPGKAAPDSLV-UHFFFAOYSA-N
XLogP3.32
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.77
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(4-chlorophenyl)-6-oxopyridazin-1(6H)-yl]-N-[3-(diethylamino)propyl]propanamide
CID 5046060
N-butyl-3-[3-(4-chlorophenyl)-6-oxopyridazin-1(6H)-yl]propanamide
CID 5046316
3-[3-(4-chlorophenyl)-6-oxopyridazin-1(6H)-yl]-N-(3-methylbutyl)propanamide
CID 5046308
N-(3-(3-(4-chlorophenyl)-6-oxopyridazin-1(6H)-yl)propyl)propionamide
CID 42138718
6-(3-chloro-4-fluorophenyl)-3-oxo-2-[(E)-3-phenylprop-2-enyl]pyridazine-4-carboxamide
CID 22452176
6-(3-Chloro-4-fluorophenyl)-3-oxo-2-(3-phenylprop-2-enyl)pyridazine-4-carboxamide
CID 54553649
3-(4-chloro-3-fluorophenyl)-5-[1-(methylamino)ethenyl]-1H-pyridazin-6-one
CID 145407253
2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-(6-fluorocyclohexa-1,5-dien-1-yl)acetamide
CID 153582858
4-Amino-6-(4-chloro-3-fluorophenyl)pyridazin-3-ol
CID 122239385
3-[3-(4-Chlorophenyl)-6-oxo-1,6-dihydropyridazin-1-YL]-N-heptylpropanamide
CID 3611295
3-[3-(4-Chlorophenyl)-6-oxo-1,6-dihydropyridazin-1-YL]-N-(propan-2-YL)propanamide
CID 5079995
N-(Butan-2-YL)-3-[3-(4-chlorophenyl)-6-oxo-1,6-dihydropyridazin-1-YL]propanamide
CID 5079996

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2-(3-fluorocyclohepta-1,3,5-trien-1-yl)-3-oxopyridazine-4-carboxamide?
The IUPAC name of 6-(4-chlorophenyl)-2-(3-fluorocyclohepta-1,3,5-trien-1-yl)-3-oxopyridazine-4-carboxamide (CID 166729506) is 6-(4-chlorophenyl)-2-(3-fluorocyclohepta-1,3,5-trien-1-yl)-3-oxopyridazine-4-carboxamide.
What is the SMILES notation for 6-(4-chlorophenyl)-2-(3-fluorocyclohepta-1,3,5-trien-1-yl)-3-oxopyridazine-4-carboxamide?
The canonical SMILES for 6-(4-chlorophenyl)-2-(3-fluorocyclohepta-1,3,5-trien-1-yl)-3-oxopyridazine-4-carboxamide is NC(=O)c1cc(-c2ccc(Cl)cc2)nn(C2=CC(F)=CC=CC2)c1=O.
What is the InChIKey of 6-(4-chlorophenyl)-2-(3-fluorocyclohepta-1,3,5-trien-1-yl)-3-oxopyridazine-4-carboxamide?
The InChIKey is HFIBPGKAAPDSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN3O2/c19-12-7-5-11(6-8-12)16-10-15(17(21)24)18(25)23(22-16)14-4-2-1-3-13(20)9-14/h1-3,5-10H,4H2,(H2,21,24).
What are the key properties of 6-(4-chlorophenyl)-2-(3-fluorocyclohepta-1,3,5-trien-1-yl)-3-oxopyridazine-4-carboxamide?
6-(4-chlorophenyl)-2-(3-fluorocyclohepta-1,3,5-trien-1-yl)-3-oxopyridazine-4-carboxamide has a molecular weight of 357.77 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2-(3-fluorocyclohepta-1,3,5-trien-1-yl)-3-oxopyridazine-4-carboxamide is sourced from PubChem (CID 166729506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).