N-[1-(4-ethoxyphenyl)ethyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide

C23H22F3N3O3 — CID 55474534

IUPACN-[1-(4-ethoxyphenyl)ethyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
SMILESCCOc1ccc(C(C)NC(=O)c2nn(-c3ccccc3C(F)(F)F)c(C)cc2=O)cc1
InChIInChI=1S/C23H22F3N3O3/c1-4-32-17-11-9-16(10-12-17)15(3)27-22(31)21-20(30)13-14(2)29(28-21)19-8-6-5-7-18(19)23(24,25)26/h5-13,15H,4H2,1-3H3,(H,27,31)
InChIKeyOSHBBVCJUFGLGY-UHFFFAOYSA-N
MW445.44 g/mol
LogP4.45
Rot. Bonds6

About N-[1-(4-ethoxyphenyl)ethyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide

N-[1-(4-ethoxyphenyl)ethyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide (PubChem CID 55474534) has the molecular formula C23H22F3N3O3 and a molecular weight of 445.44 g/mol. Its IUPAC name is N-[1-(4-ethoxyphenyl)ethyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(4-ethoxyphenyl)ethyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
PubChem CID55474534
Molecular FormulaC23H22F3N3O3
Molecular Weight445.44 g/mol
Exact Mass445.16
IUPAC NameN-[1-(4-ethoxyphenyl)ethyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
SMILESCCOc1ccc(C(C)NC(=O)c2nn(-c3ccccc3C(F)(F)F)c(C)cc2=O)cc1
InChIInChI=1S/C23H22F3N3O3/c1-4-32-17-11-9-16(10-12-17)15(3)27-22(31)21-20(30)13-14(2)29(28-21)19-8-6-5-7-18(19)23(24,25)26/h5-13,15H,4H2,1-3H3,(H,27,31)
InChIKeyOSHBBVCJUFGLGY-UHFFFAOYSA-N
XLogP4.45
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-hydroxypropyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 78855377
N-[(2S)-1-(2-fluorophenoxy)propan-2-yl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 52740320
N-(3-aminobutyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide;hydrochloride
CID 119494839
2-methyl-2-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]butanoic acid
CID 119198986
N-(1-amino-4-methylpentan-2-yl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 119585463
6-methyl-N-[2-(methylamino)ethyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 119499946
N-(1-amino-4-methylpentan-2-yl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide;hydrochloride
CID 119585462
methyl 2-methyl-2-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]propanoate
CID 30886860
2-methyl-2-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]propanoic acid
CID 119187422
1-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]-3-propan-2-ylthiourea
CID 24502778
[(2R)-1-oxo-1-(propylamino)propan-2-yl] 6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 8958180
N-(2-aminoethyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide;hydrochloride
CID 119382037

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethoxyphenyl)ethyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The IUPAC name of N-[1-(4-ethoxyphenyl)ethyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide (CID 55474534) is N-[1-(4-ethoxyphenyl)ethyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide.
What is the SMILES notation for N-[1-(4-ethoxyphenyl)ethyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The canonical SMILES for N-[1-(4-ethoxyphenyl)ethyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide is CCOc1ccc(C(C)NC(=O)c2nn(-c3ccccc3C(F)(F)F)c(C)cc2=O)cc1.
What is the InChIKey of N-[1-(4-ethoxyphenyl)ethyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The InChIKey is OSHBBVCJUFGLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O3/c1-4-32-17-11-9-16(10-12-17)15(3)27-22(31)21-20(30)13-14(2)29(28-21)19-8-6-5-7-18(19)23(24,25)26/h5-13,15H,4H2,1-3H3,(H,27,31).
What are the key properties of N-[1-(4-ethoxyphenyl)ethyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
N-[1-(4-ethoxyphenyl)ethyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide has a molecular weight of 445.44 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-ethoxyphenyl)ethyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide is sourced from PubChem (CID 55474534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).