5-[4-[methyl(oxolan-2-ylmethyl)amino]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one

C19H21F3N4O2 — CID 154825947

IUPAC5-[4-[methyl(oxolan-2-ylmethyl)amino]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESCN(CC1CCCO1)c1cccc2c1CN(C1=CN=NC(=O)C1C(F)(F)F)C2
InChIInChI=1S/C19H21F3N4O2/c1-25(10-13-5-3-7-28-13)15-6-2-4-12-9-26(11-14(12)15)16-8-23-24-18(27)17(16)19(20,21)22/h2,4,6,8,13,17H,3,5,7,9-11H2,1H3
InChIKeyZAECOZDKEQURCR-UHFFFAOYSA-N
MW394.40 g/mol
LogP3.63
Rot. Bonds4

About 5-[4-[methyl(oxolan-2-ylmethyl)amino]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one

5-[4-[methyl(oxolan-2-ylmethyl)amino]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (PubChem CID 154825947) has the molecular formula C19H21F3N4O2 and a molecular weight of 394.40 g/mol. Its IUPAC name is 5-[4-[methyl(oxolan-2-ylmethyl)amino]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.

Molecular Properties

Compound Name5-[4-[methyl(oxolan-2-ylmethyl)amino]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
PubChem CID154825947
Molecular FormulaC19H21F3N4O2
Molecular Weight394.40 g/mol
Exact Mass394.16
IUPAC Name5-[4-[methyl(oxolan-2-ylmethyl)amino]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESCN(CC1CCCO1)c1cccc2c1CN(C1=CN=NC(=O)C1C(F)(F)F)C2
InChIInChI=1S/C19H21F3N4O2/c1-25(10-13-5-3-7-28-13)15-6-2-4-12-9-26(11-14(12)15)16-8-23-24-18(27)17(16)19(20,21)22/h2,4,6,8,13,17H,3,5,7,9-11H2,1H3
InChIKeyZAECOZDKEQURCR-UHFFFAOYSA-N
XLogP3.63
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[methyl(oxolan-2-ylmethyl)amino]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The IUPAC name of 5-[4-[methyl(oxolan-2-ylmethyl)amino]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (CID 154825947) is 5-[4-[methyl(oxolan-2-ylmethyl)amino]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.
What is the SMILES notation for 5-[4-[methyl(oxolan-2-ylmethyl)amino]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The canonical SMILES for 5-[4-[methyl(oxolan-2-ylmethyl)amino]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is CN(CC1CCCO1)c1cccc2c1CN(C1=CN=NC(=O)C1C(F)(F)F)C2.
What is the InChIKey of 5-[4-[methyl(oxolan-2-ylmethyl)amino]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The InChIKey is ZAECOZDKEQURCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O2/c1-25(10-13-5-3-7-28-13)15-6-2-4-12-9-26(11-14(12)15)16-8-23-24-18(27)17(16)19(20,21)22/h2,4,6,8,13,17H,3,5,7,9-11H2,1H3.
What are the key properties of 5-[4-[methyl(oxolan-2-ylmethyl)amino]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
5-[4-[methyl(oxolan-2-ylmethyl)amino]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one has a molecular weight of 394.40 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[methyl(oxolan-2-ylmethyl)amino]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is sourced from PubChem (CID 154825947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).