4-(4-pyrrolidin-1-yl-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one

C17H17F3N4O — CID 146218671

IUPAC4-(4-pyrrolidin-1-yl-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2Cc3cccc(N4CCCC4)c3C2)c1C(F)(F)F
InChIInChI=1S/C17H17F3N4O/c18-17(19,20)15-14(8-21-22-16(15)25)24-9-11-4-3-5-13(12(11)10-24)23-6-1-2-7-23/h3-5,8H,1-2,6-7,9-10H2,(H,22,25)
InChIKeyBJEHNGGXOJEQLG-UHFFFAOYSA-N
MW350.34 g/mol
LogP2.91
Rot. Bonds2

About 4-(4-pyrrolidin-1-yl-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one

4-(4-pyrrolidin-1-yl-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 146218671) has the molecular formula C17H17F3N4O and a molecular weight of 350.34 g/mol. Its IUPAC name is 4-(4-pyrrolidin-1-yl-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-(4-pyrrolidin-1-yl-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID146218671
Molecular FormulaC17H17F3N4O
Molecular Weight350.34 g/mol
Exact Mass350.14
IUPAC Name4-(4-pyrrolidin-1-yl-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2Cc3cccc(N4CCCC4)c3C2)c1C(F)(F)F
InChIInChI=1S/C17H17F3N4O/c18-17(19,20)15-14(8-21-22-16(15)25)24-9-11-4-3-5-13(12(11)10-24)23-6-1-2-7-23/h3-5,8H,1-2,6-7,9-10H2,(H,22,25)
InChIKeyBJEHNGGXOJEQLG-UHFFFAOYSA-N
XLogP2.91
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

US10550105, Example 284
CID 154825961
5-[3-(2,3-Dihydro-1H-indole-1-carbonyl)pyrrolidin-1-YL]-2-methyl-2,3-dihydropyridazin-3-one
CID 91909570
4-[4-(3-aminopyrrolidin-1-yl)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218485
4-[4-(dimethylamino)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218548
4-[4-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218590
4-[4-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218601
4-[4-[methyl(oxolan-2-ylmethyl)amino]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218602
4-[4-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218617
4-(4-amino-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218698
4-(4-morpholin-4-yl-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218714
N-[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-4-yl]acetamide
CID 146218737
4-[4-(oxolan-2-ylmethylamino)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218839

Frequently Asked Questions

What is the IUPAC name of 4-(4-pyrrolidin-1-yl-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-(4-pyrrolidin-1-yl-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 146218671) is 4-(4-pyrrolidin-1-yl-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-(4-pyrrolidin-1-yl-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-(4-pyrrolidin-1-yl-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one is O=c1[nH]ncc(N2Cc3cccc(N4CCCC4)c3C2)c1C(F)(F)F.
What is the InChIKey of 4-(4-pyrrolidin-1-yl-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is BJEHNGGXOJEQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O/c18-17(19,20)15-14(8-21-22-16(15)25)24-9-11-4-3-5-13(12(11)10-24)23-6-1-2-7-23/h3-5,8H,1-2,6-7,9-10H2,(H,22,25).
What are the key properties of 4-(4-pyrrolidin-1-yl-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-(4-pyrrolidin-1-yl-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 350.34 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-pyrrolidin-1-yl-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 146218671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).