N-(3-aminobutyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide;hydrochloride

C17H20ClF3N4O2 — CID 119494839

IUPACN-(3-aminobutyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide;hydrochloride
SMILESCc1cc(=O)c(C(=O)NCCC(C)N)nn1-c1ccccc1C(F)(F)F.Cl
InChIInChI=1S/C17H19F3N4O2.ClH/c1-10(21)7-8-22-16(26)15-14(25)9-11(2)24(23-15)13-6-4-3-5-12(13)17(18,19)20;/h3-6,9-10H,7-8,21H2,1-2H3,(H,22,26);1H
InChIKeyXITBPSWZBIMMNE-UHFFFAOYSA-N
MW404.82 g/mol
LogP2.45
Rot. Bonds5

About N-(3-aminobutyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide;hydrochloride

N-(3-aminobutyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide;hydrochloride (PubChem CID 119494839) has the molecular formula C17H20ClF3N4O2 and a molecular weight of 404.82 g/mol. Its IUPAC name is N-(3-aminobutyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminobutyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide;hydrochloride
PubChem CID119494839
Molecular FormulaC17H20ClF3N4O2
Molecular Weight404.82 g/mol
Exact Mass404.12
IUPAC NameN-(3-aminobutyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide;hydrochloride
SMILESCc1cc(=O)c(C(=O)NCCC(C)N)nn1-c1ccccc1C(F)(F)F.Cl
InChIInChI=1S/C17H19F3N4O2.ClH/c1-10(21)7-8-22-16(26)15-14(25)9-11(2)24(23-15)13-6-4-3-5-12(13)17(18,19)20;/h3-6,9-10H,7-8,21H2,1-2H3,(H,22,26);1H
InChIKeyXITBPSWZBIMMNE-UHFFFAOYSA-N
XLogP2.45
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.82
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-aminoethyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide;hydrochloride
CID 119382037
6-methyl-N-[2-(methylamino)ethyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 119499946
N-(2-hydroxypropyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 78855377
N-[2-[(2-fluorobenzoyl)amino]ethyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 55974052
N-(1-amino-4-methylpentan-2-yl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide;hydrochloride
CID 119585462
6-methyl-4-oxo-N-(2-phenylsulfanylethyl)-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 18208505
N-(1-amino-4-methylpentan-2-yl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 119585463
N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 56558876
6-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 48731183
1-(2-fluorophenyl)-6-methyl-N-(3-methylbutyl)-4-oxopyridazine-3-carboxamide
CID 26689309
N-[2-(cyclohexanecarbonylamino)ethyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 55805670
N-(furan-2-ylmethyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 8867854

Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide;hydrochloride?
The IUPAC name of N-(3-aminobutyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide;hydrochloride (CID 119494839) is N-(3-aminobutyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-(3-aminobutyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide;hydrochloride?
The canonical SMILES for N-(3-aminobutyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide;hydrochloride is Cc1cc(=O)c(C(=O)NCCC(C)N)nn1-c1ccccc1C(F)(F)F.Cl.
What is the InChIKey of N-(3-aminobutyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide;hydrochloride?
The InChIKey is XITBPSWZBIMMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O2.ClH/c1-10(21)7-8-22-16(26)15-14(25)9-11(2)24(23-15)13-6-4-3-5-12(13)17(18,19)20;/h3-6,9-10H,7-8,21H2,1-2H3,(H,22,26);1H.
What are the key properties of N-(3-aminobutyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide;hydrochloride?
N-(3-aminobutyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide;hydrochloride has a molecular weight of 404.82 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminobutyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide;hydrochloride is sourced from PubChem (CID 119494839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).