3-[4-[3-[6-(difluoromethyl)pyridazin-3-yl]propoxy]-3,5-dimethylphenyl]-5-methyl-1,2,4-oxadiazole

C19H20F2N4O2 — CID 15341679

IUPAC3-[4-[3-[6-(difluoromethyl)pyridazin-3-yl]propoxy]-3,5-dimethylphenyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(-c2cc(C)c(OCCCc3ccc(C(F)F)nn3)c(C)c2)no1
InChIInChI=1S/C19H20F2N4O2/c1-11-9-14(19-22-13(3)27-25-19)10-12(2)17(11)26-8-4-5-15-6-7-16(18(20)21)24-23-15/h6-7,9-10,18H,4-5,8H2,1-3H3
InChIKeyKTASTRPITORBSC-UHFFFAOYSA-N
MW374.39 g/mol
LogP4.40
Rot. Bonds7

About 3-[4-[3-[6-(difluoromethyl)pyridazin-3-yl]propoxy]-3,5-dimethylphenyl]-5-methyl-1,2,4-oxadiazole

3-[4-[3-[6-(difluoromethyl)pyridazin-3-yl]propoxy]-3,5-dimethylphenyl]-5-methyl-1,2,4-oxadiazole (PubChem CID 15341679) has the molecular formula C19H20F2N4O2 and a molecular weight of 374.39 g/mol. Its IUPAC name is 3-[4-[3-[6-(difluoromethyl)pyridazin-3-yl]propoxy]-3,5-dimethylphenyl]-5-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-[3-[6-(difluoromethyl)pyridazin-3-yl]propoxy]-3,5-dimethylphenyl]-5-methyl-1,2,4-oxadiazole
PubChem CID15341679
Molecular FormulaC19H20F2N4O2
Molecular Weight374.39 g/mol
Exact Mass374.16
IUPAC Name3-[4-[3-[6-(difluoromethyl)pyridazin-3-yl]propoxy]-3,5-dimethylphenyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(-c2cc(C)c(OCCCc3ccc(C(F)F)nn3)c(C)c2)no1
InChIInChI=1S/C19H20F2N4O2/c1-11-9-14(19-22-13(3)27-25-19)10-12(2)17(11)26-8-4-5-15-6-7-16(18(20)21)24-23-15/h6-7,9-10,18H,4-5,8H2,1-3H3
InChIKeyKTASTRPITORBSC-UHFFFAOYSA-N
XLogP4.40
TPSA73.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[6-(difluoromethyl)pyridazin-3-yl]propoxy]-3,5-dimethylphenyl]-5-methyl-1,2,4-oxadiazole?
The IUPAC name of 3-[4-[3-[6-(difluoromethyl)pyridazin-3-yl]propoxy]-3,5-dimethylphenyl]-5-methyl-1,2,4-oxadiazole (CID 15341679) is 3-[4-[3-[6-(difluoromethyl)pyridazin-3-yl]propoxy]-3,5-dimethylphenyl]-5-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-[3-[6-(difluoromethyl)pyridazin-3-yl]propoxy]-3,5-dimethylphenyl]-5-methyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-[3-[6-(difluoromethyl)pyridazin-3-yl]propoxy]-3,5-dimethylphenyl]-5-methyl-1,2,4-oxadiazole is Cc1nc(-c2cc(C)c(OCCCc3ccc(C(F)F)nn3)c(C)c2)no1.
What is the InChIKey of 3-[4-[3-[6-(difluoromethyl)pyridazin-3-yl]propoxy]-3,5-dimethylphenyl]-5-methyl-1,2,4-oxadiazole?
The InChIKey is KTASTRPITORBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N4O2/c1-11-9-14(19-22-13(3)27-25-19)10-12(2)17(11)26-8-4-5-15-6-7-16(18(20)21)24-23-15/h6-7,9-10,18H,4-5,8H2,1-3H3.
What are the key properties of 3-[4-[3-[6-(difluoromethyl)pyridazin-3-yl]propoxy]-3,5-dimethylphenyl]-5-methyl-1,2,4-oxadiazole?
3-[4-[3-[6-(difluoromethyl)pyridazin-3-yl]propoxy]-3,5-dimethylphenyl]-5-methyl-1,2,4-oxadiazole has a molecular weight of 374.39 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[6-(difluoromethyl)pyridazin-3-yl]propoxy]-3,5-dimethylphenyl]-5-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 15341679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).