[3-[[3-(3-fluoro-5-methylphenyl)-6-oxopyridazin-1-yl]methyl]phenyl] N-[3-(dimethylamino)propyl]carbamate

C24H27FN4O3 — CID 143480984

IUPAC[3-[[3-(3-fluoro-5-methylphenyl)-6-oxopyridazin-1-yl]methyl]phenyl] N-[3-(dimethylamino)propyl]carbamate
SMILESCc1cc(F)cc(-c2ccc(=O)n(Cc3cccc(OC(=O)NCCCN(C)C)c3)n2)c1
InChIInChI=1S/C24H27FN4O3/c1-17-12-19(15-20(25)13-17)22-8-9-23(30)29(27-22)16-18-6-4-7-21(14-18)32-24(31)26-10-5-11-28(2)3/h4,6-9,12-15H,5,10-11,16H2,1-3H3,(H,26,31)
InChIKeyKFYWUHASMNUVHV-UHFFFAOYSA-N
MW438.50 g/mol
LogP3.45
Rot. Bonds8

About [3-[[3-(3-fluoro-5-methylphenyl)-6-oxopyridazin-1-yl]methyl]phenyl] N-[3-(dimethylamino)propyl]carbamate

[3-[[3-(3-fluoro-5-methylphenyl)-6-oxopyridazin-1-yl]methyl]phenyl] N-[3-(dimethylamino)propyl]carbamate (PubChem CID 143480984) has the molecular formula C24H27FN4O3 and a molecular weight of 438.50 g/mol. Its IUPAC name is [3-[[3-(3-fluoro-5-methylphenyl)-6-oxopyridazin-1-yl]methyl]phenyl] N-[3-(dimethylamino)propyl]carbamate.

Molecular Properties

Compound Name[3-[[3-(3-fluoro-5-methylphenyl)-6-oxopyridazin-1-yl]methyl]phenyl] N-[3-(dimethylamino)propyl]carbamate
PubChem CID143480984
Molecular FormulaC24H27FN4O3
Molecular Weight438.50 g/mol
Exact Mass438.21
IUPAC Name[3-[[3-(3-fluoro-5-methylphenyl)-6-oxopyridazin-1-yl]methyl]phenyl] N-[3-(dimethylamino)propyl]carbamate
SMILESCc1cc(F)cc(-c2ccc(=O)n(Cc3cccc(OC(=O)NCCCN(C)C)c3)n2)c1
InChIInChI=1S/C24H27FN4O3/c1-17-12-19(15-20(25)13-17)22-8-9-23(30)29(27-22)16-18-6-4-7-21(14-18)32-24(31)26-10-5-11-28(2)3/h4,6-9,12-15H,5,10-11,16H2,1-3H3,(H,26,31)
InChIKeyKFYWUHASMNUVHV-UHFFFAOYSA-N
XLogP3.45
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(dimethylamino)propyl 2-[3-[[3-(3-fluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]acetate
CID 158499857
1-[3-[[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3-[3-(dimethylamino)propyl]urea
CID 59849767
ethyl N-[3-[[3-[4-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 59406722
3-(dimethylamino)propyl-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamic acid
CID 67419621
3-[1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzamide
CID 59484854
4-(dimethylamino)butyl N-[3-[[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 59849659
3-(dimethylamino)propyl N-[3-[[3-(2,4-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 67492171
3-(dimethylamino)propyl 2-[3-[[3-(3-chlorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]acetate
CID 159553230
N-[2-(dimethylamino)ethyl]-2-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]pyrimidine-5-carboxamide
CID 25173623
3-(dimethylamino)propyl N-[3-[[3-(3-chlorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 16747499
2-[(3-aminophenyl)methyl]-6-(3,5-difluorophenyl)pyridazin-3-one;ethane
CID 143480951
N-[4-(dimethylamino)butyl]-2-[3-(1-ethyl-6-oxopyridazin-3-yl)phenyl]acetamide
CID 71248335

Frequently Asked Questions

What is the IUPAC name of [3-[[3-(3-fluoro-5-methylphenyl)-6-oxopyridazin-1-yl]methyl]phenyl] N-[3-(dimethylamino)propyl]carbamate?
The IUPAC name of [3-[[3-(3-fluoro-5-methylphenyl)-6-oxopyridazin-1-yl]methyl]phenyl] N-[3-(dimethylamino)propyl]carbamate (CID 143480984) is [3-[[3-(3-fluoro-5-methylphenyl)-6-oxopyridazin-1-yl]methyl]phenyl] N-[3-(dimethylamino)propyl]carbamate.
What is the SMILES notation for [3-[[3-(3-fluoro-5-methylphenyl)-6-oxopyridazin-1-yl]methyl]phenyl] N-[3-(dimethylamino)propyl]carbamate?
The canonical SMILES for [3-[[3-(3-fluoro-5-methylphenyl)-6-oxopyridazin-1-yl]methyl]phenyl] N-[3-(dimethylamino)propyl]carbamate is Cc1cc(F)cc(-c2ccc(=O)n(Cc3cccc(OC(=O)NCCCN(C)C)c3)n2)c1.
What is the InChIKey of [3-[[3-(3-fluoro-5-methylphenyl)-6-oxopyridazin-1-yl]methyl]phenyl] N-[3-(dimethylamino)propyl]carbamate?
The InChIKey is KFYWUHASMNUVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O3/c1-17-12-19(15-20(25)13-17)22-8-9-23(30)29(27-22)16-18-6-4-7-21(14-18)32-24(31)26-10-5-11-28(2)3/h4,6-9,12-15H,5,10-11,16H2,1-3H3,(H,26,31).
What are the key properties of [3-[[3-(3-fluoro-5-methylphenyl)-6-oxopyridazin-1-yl]methyl]phenyl] N-[3-(dimethylamino)propyl]carbamate?
[3-[[3-(3-fluoro-5-methylphenyl)-6-oxopyridazin-1-yl]methyl]phenyl] N-[3-(dimethylamino)propyl]carbamate has a molecular weight of 438.50 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-(3-fluoro-5-methylphenyl)-6-oxopyridazin-1-yl]methyl]phenyl] N-[3-(dimethylamino)propyl]carbamate is sourced from PubChem (CID 143480984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).