3-[[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyanilino]methyl]-4H-1,2,4-oxadiazol-5-one

C17H17Cl2N5O4 — CID 146402570

IUPAC3-[[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyanilino]methyl]-4H-1,2,4-oxadiazol-5-one
SMILESCC(C)c1cc(Oc2c(Cl)cc(NCc3noc(=O)[nH]3)cc2Cl)nn(C)c1=O
InChIInChI=1S/C17H17Cl2N5O4/c1-8(2)10-6-14(22-24(3)16(10)25)27-15-11(18)4-9(5-12(15)19)20-7-13-21-17(26)28-23-13/h4-6,8,20H,7H2,1-3H3,(H,21,23,26)
InChIKeyRXOOADSEUCHRBT-UHFFFAOYSA-N
MW426.26 g/mol
LogP3.29
Rot. Bonds6

About 3-[[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyanilino]methyl]-4H-1,2,4-oxadiazol-5-one

3-[[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyanilino]methyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 146402570) has the molecular formula C17H17Cl2N5O4 and a molecular weight of 426.26 g/mol. Its IUPAC name is 3-[[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyanilino]methyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyanilino]methyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID146402570
Molecular FormulaC17H17Cl2N5O4
Molecular Weight426.26 g/mol
Exact Mass425.07
IUPAC Name3-[[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyanilino]methyl]-4H-1,2,4-oxadiazol-5-one
SMILESCC(C)c1cc(Oc2c(Cl)cc(NCc3noc(=O)[nH]3)cc2Cl)nn(C)c1=O
InChIInChI=1S/C17H17Cl2N5O4/c1-8(2)10-6-14(22-24(3)16(10)25)27-15-11(18)4-9(5-12(15)19)20-7-13-21-17(26)28-23-13/h4-6,8,20H,7H2,1-3H3,(H,21,23,26)
InChIKeyRXOOADSEUCHRBT-UHFFFAOYSA-N
XLogP3.29
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.26
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyanilino]methyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyanilino]methyl]-4H-1,2,4-oxadiazol-5-one (CID 146402570) is 3-[[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyanilino]methyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyanilino]methyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyanilino]methyl]-4H-1,2,4-oxadiazol-5-one is CC(C)c1cc(Oc2c(Cl)cc(NCc3noc(=O)[nH]3)cc2Cl)nn(C)c1=O.
What is the InChIKey of 3-[[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyanilino]methyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is RXOOADSEUCHRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N5O4/c1-8(2)10-6-14(22-24(3)16(10)25)27-15-11(18)4-9(5-12(15)19)20-7-13-21-17(26)28-23-13/h4-6,8,20H,7H2,1-3H3,(H,21,23,26).
What are the key properties of 3-[[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyanilino]methyl]-4H-1,2,4-oxadiazol-5-one?
3-[[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyanilino]methyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 426.26 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyanilino]methyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 146402570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).