3-cyclopropyl-5-[4-[4-(2-methylpropyl)piperazin-1-yl]phthalazin-1-yl]-1,2,4-oxadiazole

C21H26N6O — CID 53182452

IUPAC3-cyclopropyl-5-[4-[4-(2-methylpropyl)piperazin-1-yl]phthalazin-1-yl]-1,2,4-oxadiazole
SMILESCC(C)CN1CCN(c2nnc(-c3nc(C4CC4)no3)c3ccccc23)CC1
InChIInChI=1S/C21H26N6O/c1-14(2)13-26-9-11-27(12-10-26)20-17-6-4-3-5-16(17)18(23-24-20)21-22-19(25-28-21)15-7-8-15/h3-6,14-15H,7-13H2,1-2H3
InChIKeyLEEURMUIWXVWKL-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.34
Rot. Bonds5

About 3-cyclopropyl-5-[4-[4-(2-methylpropyl)piperazin-1-yl]phthalazin-1-yl]-1,2,4-oxadiazole

3-cyclopropyl-5-[4-[4-(2-methylpropyl)piperazin-1-yl]phthalazin-1-yl]-1,2,4-oxadiazole (PubChem CID 53182452) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 3-cyclopropyl-5-[4-[4-(2-methylpropyl)piperazin-1-yl]phthalazin-1-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-cyclopropyl-5-[4-[4-(2-methylpropyl)piperazin-1-yl]phthalazin-1-yl]-1,2,4-oxadiazole
PubChem CID53182452
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name3-cyclopropyl-5-[4-[4-(2-methylpropyl)piperazin-1-yl]phthalazin-1-yl]-1,2,4-oxadiazole
SMILESCC(C)CN1CCN(c2nnc(-c3nc(C4CC4)no3)c3ccccc23)CC1
InChIInChI=1S/C21H26N6O/c1-14(2)13-26-9-11-27(12-10-26)20-17-6-4-3-5-16(17)18(23-24-20)21-22-19(25-28-21)15-7-8-15/h3-6,14-15H,7-13H2,1-2H3
InChIKeyLEEURMUIWXVWKL-UHFFFAOYSA-N
XLogP3.34
TPSA71.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-[4-[4-(2-methylpropyl)piperazin-1-yl]phthalazin-1-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-cyclopropyl-5-[4-[4-(2-methylpropyl)piperazin-1-yl]phthalazin-1-yl]-1,2,4-oxadiazole (CID 53182452) is 3-cyclopropyl-5-[4-[4-(2-methylpropyl)piperazin-1-yl]phthalazin-1-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-cyclopropyl-5-[4-[4-(2-methylpropyl)piperazin-1-yl]phthalazin-1-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-cyclopropyl-5-[4-[4-(2-methylpropyl)piperazin-1-yl]phthalazin-1-yl]-1,2,4-oxadiazole is CC(C)CN1CCN(c2nnc(-c3nc(C4CC4)no3)c3ccccc23)CC1.
What is the InChIKey of 3-cyclopropyl-5-[4-[4-(2-methylpropyl)piperazin-1-yl]phthalazin-1-yl]-1,2,4-oxadiazole?
The InChIKey is LEEURMUIWXVWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/c1-14(2)13-26-9-11-27(12-10-26)20-17-6-4-3-5-16(17)18(23-24-20)21-22-19(25-28-21)15-7-8-15/h3-6,14-15H,7-13H2,1-2H3.
What are the key properties of 3-cyclopropyl-5-[4-[4-(2-methylpropyl)piperazin-1-yl]phthalazin-1-yl]-1,2,4-oxadiazole?
3-cyclopropyl-5-[4-[4-(2-methylpropyl)piperazin-1-yl]phthalazin-1-yl]-1,2,4-oxadiazole has a molecular weight of 378.48 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-[4-[4-(2-methylpropyl)piperazin-1-yl]phthalazin-1-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 53182452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).