3-(dimethylamino)propyl-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamic acid

C23H23F3N4O3 — CID 67419621

IUPAC3-(dimethylamino)propyl-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamic acid
SMILESCN(C)CCCN(C(=O)O)c1cccc(Cn2nc(-c3cc(F)c(F)c(F)c3)ccc2=O)c1
InChIInChI=1S/C23H23F3N4O3/c1-28(2)9-4-10-29(23(32)33)17-6-3-5-15(11-17)14-30-21(31)8-7-20(27-30)16-12-18(24)22(26)19(25)13-16/h3,5-8,11-13H,4,9-10,14H2,1-2H3,(H,32,33)
InChIKeyHIBZAAPEFMBNSM-UHFFFAOYSA-N
MW460.46 g/mol
LogP3.81
Rot. Bonds8

About 3-(dimethylamino)propyl-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamic acid

3-(dimethylamino)propyl-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamic acid (PubChem CID 67419621) has the molecular formula C23H23F3N4O3 and a molecular weight of 460.46 g/mol. Its IUPAC name is 3-(dimethylamino)propyl-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamic acid.

Molecular Properties

Compound Name3-(dimethylamino)propyl-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamic acid
PubChem CID67419621
Molecular FormulaC23H23F3N4O3
Molecular Weight460.46 g/mol
Exact Mass460.17
IUPAC Name3-(dimethylamino)propyl-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamic acid
SMILESCN(C)CCCN(C(=O)O)c1cccc(Cn2nc(-c3cc(F)c(F)c(F)c3)ccc2=O)c1
InChIInChI=1S/C23H23F3N4O3/c1-28(2)9-4-10-29(23(32)33)17-6-3-5-15(11-17)14-30-21(31)8-7-20(27-30)16-12-18(24)22(26)19(25)13-16/h3,5-8,11-13H,4,9-10,14H2,1-2H3,(H,32,33)
InChIKeyHIBZAAPEFMBNSM-UHFFFAOYSA-N
XLogP3.81
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[3-[[3-(2,3-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-[3-(dimethylamino)propyl]carbamic acid
CID 67419357
3-(dimethylamino)propyl-[3-[[6-oxo-3-(1,3-thiazol-2-yl)pyridazin-1-yl]methyl]phenyl]carbamic acid
CID 67420556
[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-(2-morpholin-4-ylethyl)carbamic acid
CID 67420778
N-[2-(dimethylamino)ethyl]-2-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]pyrimidine-5-carboxamide
CID 25173623
[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-[3-(4-methylpiperazin-1-yl)propyl]carbamic acid
CID 67420530
1-[3-[[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3-[3-(dimethylamino)propyl]urea
CID 59849767
ethyl N-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamate
CID 59406821
3-(dimethylamino)propyl 2-[3-[[3-(3-fluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]acetate
CID 158499857
4-(dimethylamino)butyl N-[3-[[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 59849659
[4-[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]-3-(dimethylamino)butyl]-phenylcarbamic acid
CID 67419377
[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-(3-morpholin-4-ylpropyl)carbamic acid
CID 67420420
[3-[[3-(3-fluoro-5-methylphenyl)-6-oxopyridazin-1-yl]methyl]phenyl] N-[3-(dimethylamino)propyl]carbamate
CID 143480984

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamic acid?
The IUPAC name of 3-(dimethylamino)propyl-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamic acid (CID 67419621) is 3-(dimethylamino)propyl-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamic acid.
What is the SMILES notation for 3-(dimethylamino)propyl-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamic acid?
The canonical SMILES for 3-(dimethylamino)propyl-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamic acid is CN(C)CCCN(C(=O)O)c1cccc(Cn2nc(-c3cc(F)c(F)c(F)c3)ccc2=O)c1.
What is the InChIKey of 3-(dimethylamino)propyl-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamic acid?
The InChIKey is HIBZAAPEFMBNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O3/c1-28(2)9-4-10-29(23(32)33)17-6-3-5-15(11-17)14-30-21(31)8-7-20(27-30)16-12-18(24)22(26)19(25)13-16/h3,5-8,11-13H,4,9-10,14H2,1-2H3,(H,32,33).
What are the key properties of 3-(dimethylamino)propyl-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamic acid?
3-(dimethylamino)propyl-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamic acid has a molecular weight of 460.46 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamic acid is sourced from PubChem (CID 67419621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).