N-[[4-(diethylaminomethyl)phenyl]methyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide

C25H27F3N4O2 — CID 27333005

IUPACN-[[4-(diethylaminomethyl)phenyl]methyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
SMILESCCN(CC)Cc1ccc(CNC(=O)c2nn(-c3cccc(C(F)(F)F)c3)c(C)cc2=O)cc1
InChIInChI=1S/C25H27F3N4O2/c1-4-31(5-2)16-19-11-9-18(10-12-19)15-29-24(34)23-22(33)13-17(3)32(30-23)21-8-6-7-20(14-21)25(26,27)28/h6-14H,4-5,15-16H2,1-3H3,(H,29,34)
InChIKeyHVJSQJZIMMCDAO-UHFFFAOYSA-N
MW472.51 g/mol
LogP4.33
Rot. Bonds8

About N-[[4-(diethylaminomethyl)phenyl]methyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide

N-[[4-(diethylaminomethyl)phenyl]methyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide (PubChem CID 27333005) has the molecular formula C25H27F3N4O2 and a molecular weight of 472.51 g/mol. Its IUPAC name is N-[[4-(diethylaminomethyl)phenyl]methyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(diethylaminomethyl)phenyl]methyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
PubChem CID27333005
Molecular FormulaC25H27F3N4O2
Molecular Weight472.51 g/mol
Exact Mass472.21
IUPAC NameN-[[4-(diethylaminomethyl)phenyl]methyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
SMILESCCN(CC)Cc1ccc(CNC(=O)c2nn(-c3cccc(C(F)(F)F)c3)c(C)cc2=O)cc1
InChIInChI=1S/C25H27F3N4O2/c1-4-31(5-2)16-19-11-9-18(10-12-19)15-29-24(34)23-22(33)13-17(3)32(30-23)21-8-6-7-20(14-21)25(26,27)28/h6-14H,4-5,15-16H2,1-3H3,(H,29,34)
InChIKeyHVJSQJZIMMCDAO-UHFFFAOYSA-N
XLogP4.33
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-carbamoylphenyl)methyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 32636927
6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbohydrazide
CID 167743128
N-[(4-fluorophenyl)methyl]-N,6-dimethyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 55395584
6-methyl-4-oxo-N-[(3-sulfamoylphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 38321323
N-(3-hydroxypropyl)-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 78821543
N-[(2R)-2-(ethylamino)propyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide;hydrochloride
CID 120652808
6-methyl-N-(4-methylpentyl)-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 32628634
6-methyl-4-oxo-N-(3-phenylmethoxypropyl)-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 41365851
N-(1-aminopropan-2-yl)-N,6-dimethyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 119584444
N-(1-amino-3-methyl-1-oxopentan-2-yl)-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 78814159
N-(2-fluorophenyl)-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 27825520
N,6-dimethyl-N-[(3-methyldiazirin-3-yl)methyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 167930649

Frequently Asked Questions

What is the IUPAC name of N-[[4-(diethylaminomethyl)phenyl]methyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The IUPAC name of N-[[4-(diethylaminomethyl)phenyl]methyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide (CID 27333005) is N-[[4-(diethylaminomethyl)phenyl]methyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide.
What is the SMILES notation for N-[[4-(diethylaminomethyl)phenyl]methyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The canonical SMILES for N-[[4-(diethylaminomethyl)phenyl]methyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide is CCN(CC)Cc1ccc(CNC(=O)c2nn(-c3cccc(C(F)(F)F)c3)c(C)cc2=O)cc1.
What is the InChIKey of N-[[4-(diethylaminomethyl)phenyl]methyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The InChIKey is HVJSQJZIMMCDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O2/c1-4-31(5-2)16-19-11-9-18(10-12-19)15-29-24(34)23-22(33)13-17(3)32(30-23)21-8-6-7-20(14-21)25(26,27)28/h6-14H,4-5,15-16H2,1-3H3,(H,29,34).
What are the key properties of N-[[4-(diethylaminomethyl)phenyl]methyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
N-[[4-(diethylaminomethyl)phenyl]methyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide has a molecular weight of 472.51 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(diethylaminomethyl)phenyl]methyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide is sourced from PubChem (CID 27333005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).