4-(1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane;N-methylethanamine

C18H25F3N4O — CID 153358214

IUPAC4-(1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane;N-methylethanamine
SMILESCC.CCNC.O=c1[nH]ncc(N2Cc3ccccc3C2)c1C(F)(F)F
InChIInChI=1S/C13H10F3N3O.C3H9N.C2H6/c14-13(15,16)11-10(5-17-18-12(11)20)19-6-8-3-1-2-4-9(8)7-19;1-3-4-2;1-2/h1-5H,6-7H2,(H,18,20);4H,3H2,1-2H3;1-2H3
InChIKeyOVNVFPWTGKJJEM-UHFFFAOYSA-N
MW370.42 g/mol
LogP3.56
Rot. Bonds2

About 4-(1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane;N-methylethanamine

4-(1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane;N-methylethanamine (PubChem CID 153358214) has the molecular formula C18H25F3N4O and a molecular weight of 370.42 g/mol. Its IUPAC name is 4-(1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane;N-methylethanamine.

Molecular Properties

Compound Name4-(1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane;N-methylethanamine
PubChem CID153358214
Molecular FormulaC18H25F3N4O
Molecular Weight370.42 g/mol
Exact Mass370.20
IUPAC Name4-(1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane;N-methylethanamine
SMILESCC.CCNC.O=c1[nH]ncc(N2Cc3ccccc3C2)c1C(F)(F)F
InChIInChI=1S/C13H10F3N3O.C3H9N.C2H6/c14-13(15,16)11-10(5-17-18-12(11)20)19-6-8-3-1-2-4-9(8)7-19;1-3-4-2;1-2/h1-5H,6-7H2,(H,18,20);4H,3H2,1-2H3;1-2H3
InChIKeyOVNVFPWTGKJJEM-UHFFFAOYSA-N
XLogP3.56
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-Dimethyl-5-[(2-methylphenyl)methylamino]pyridazin-3-one
CID 156017982
4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 138483771
N-[(2,5-Difluorophenyl)methyl]-1-(6-oxo-1,6-dihydropyridazin-4-YL)pyrrolidine-3-carboxamide
CID 91909560
5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 138471524
5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[1-[2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 138471528
2-Methyl-1-[[2-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 138471610
1-[1-[2-(trifluoromethyl)phenyl]ethyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-3-one
CID 138471631
5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 138471709
5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 138471710
5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 138471962
5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-2-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one
CID 138472083
5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[[2-(difluoromethyl)phenyl]methyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 138472084

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane;N-methylethanamine?
The IUPAC name of 4-(1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane;N-methylethanamine (CID 153358214) is 4-(1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane;N-methylethanamine.
What is the SMILES notation for 4-(1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane;N-methylethanamine?
The canonical SMILES for 4-(1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane;N-methylethanamine is CC.CCNC.O=c1[nH]ncc(N2Cc3ccccc3C2)c1C(F)(F)F.
What is the InChIKey of 4-(1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane;N-methylethanamine?
The InChIKey is OVNVFPWTGKJJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O.C3H9N.C2H6/c14-13(15,16)11-10(5-17-18-12(11)20)19-6-8-3-1-2-4-9(8)7-19;1-3-4-2;1-2/h1-5H,6-7H2,(H,18,20);4H,3H2,1-2H3;1-2H3.
What are the key properties of 4-(1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane;N-methylethanamine?
4-(1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane;N-methylethanamine has a molecular weight of 370.42 g/mol, XLogP of 3.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane;N-methylethanamine is sourced from PubChem (CID 153358214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).