4-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

C14H12F3N3O — CID 146218929

IUPAC4-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESC[C@H]1c2ccccc2CN1c1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C14H12F3N3O/c1-8-10-5-3-2-4-9(10)7-20(8)11-6-18-19-13(21)12(11)14(15,16)17/h2-6,8H,7H2,1H3,(H,19,21)/t8-/m0/s1
InChIKeyUJPGEQVEIAKFNQ-QMMMGPOBSA-N
MW295.26 g/mol
LogP2.87
Rot. Bonds1

About 4-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

4-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 146218929) has the molecular formula C14H12F3N3O and a molecular weight of 295.26 g/mol. Its IUPAC name is 4-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID146218929
Molecular FormulaC14H12F3N3O
Molecular Weight295.26 g/mol
Exact Mass295.09
IUPAC Name4-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESC[C@H]1c2ccccc2CN1c1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C14H12F3N3O/c1-8-10-5-3-2-4-9(10)7-20(8)11-6-18-19-13(21)12(11)14(15,16)17/h2-6,8H,7H2,1H3,(H,19,21)/t8-/m0/s1
InChIKeyUJPGEQVEIAKFNQ-QMMMGPOBSA-N
XLogP2.87
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 146218929) is 4-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is C[C@H]1c2ccccc2CN1c1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 4-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is UJPGEQVEIAKFNQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H12F3N3O/c1-8-10-5-3-2-4-9(10)7-20(8)11-6-18-19-13(21)12(11)14(15,16)17/h2-6,8H,7H2,1H3,(H,19,21)/t8-/m0/s1.
What are the key properties of 4-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 295.26 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 146218929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).