4-[5-(1-methylpyrrolidin-3-yl)oxyisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

C18H17F3N4O2 — CID 146218395

IUPAC4-[5-(1-methylpyrrolidin-3-yl)oxyisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCN1CCC(Oc2ccc3cn(-c4cn[nH]c(=O)c4C(F)(F)F)cc3c2)C1
InChIInChI=1S/C18H17F3N4O2/c1-24-5-4-14(10-24)27-13-3-2-11-8-25(9-12(11)6-13)15-7-22-23-17(26)16(15)18(19,20)21/h2-3,6-9,14H,4-5,10H2,1H3,(H,23,26)
InChIKeyAHZDGZPNJCUXKE-UHFFFAOYSA-N
MW378.35 g/mol
LogP2.82
Rot. Bonds3

About 4-[5-(1-methylpyrrolidin-3-yl)oxyisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

4-[5-(1-methylpyrrolidin-3-yl)oxyisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 146218395) has the molecular formula C18H17F3N4O2 and a molecular weight of 378.35 g/mol. Its IUPAC name is 4-[5-(1-methylpyrrolidin-3-yl)oxyisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[5-(1-methylpyrrolidin-3-yl)oxyisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID146218395
Molecular FormulaC18H17F3N4O2
Molecular Weight378.35 g/mol
Exact Mass378.13
IUPAC Name4-[5-(1-methylpyrrolidin-3-yl)oxyisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCN1CCC(Oc2ccc3cn(-c4cn[nH]c(=O)c4C(F)(F)F)cc3c2)C1
InChIInChI=1S/C18H17F3N4O2/c1-24-5-4-14(10-24)27-13-3-2-11-8-25(9-12(11)6-13)15-7-22-23-17(26)16(15)18(19,20)21/h2-3,6-9,14H,4-5,10H2,1H3,(H,23,26)
InChIKeyAHZDGZPNJCUXKE-UHFFFAOYSA-N
XLogP2.82
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-methylpyrrolidin-3-yl)oxyisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-[5-(1-methylpyrrolidin-3-yl)oxyisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 146218395) is 4-[5-(1-methylpyrrolidin-3-yl)oxyisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-[5-(1-methylpyrrolidin-3-yl)oxyisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-[5-(1-methylpyrrolidin-3-yl)oxyisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is CN1CCC(Oc2ccc3cn(-c4cn[nH]c(=O)c4C(F)(F)F)cc3c2)C1.
What is the InChIKey of 4-[5-(1-methylpyrrolidin-3-yl)oxyisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is AHZDGZPNJCUXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O2/c1-24-5-4-14(10-24)27-13-3-2-11-8-25(9-12(11)6-13)15-7-22-23-17(26)16(15)18(19,20)21/h2-3,6-9,14H,4-5,10H2,1H3,(H,23,26).
What are the key properties of 4-[5-(1-methylpyrrolidin-3-yl)oxyisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-[5-(1-methylpyrrolidin-3-yl)oxyisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 378.35 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-methylpyrrolidin-3-yl)oxyisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 146218395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).