[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-benzyl-6-oxopyridazine-3-carboxylate

C21H15ClN4O4 — CID 2105830

IUPAC[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-benzyl-6-oxopyridazine-3-carboxylate
SMILESO=C(OCc1nnc(-c2ccc(Cl)cc2)o1)c1ccc(=O)n(Cc2ccccc2)n1
InChIInChI=1S/C21H15ClN4O4/c22-16-8-6-15(7-9-16)20-24-23-18(30-20)13-29-21(28)17-10-11-19(27)26(25-17)12-14-4-2-1-3-5-14/h1-11H,12-13H2
InChIKeyGXPMXICUEDNCSL-UHFFFAOYSA-N
MW422.83 g/mol
LogP3.35
Rot. Bonds6

About [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-benzyl-6-oxopyridazine-3-carboxylate

[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-benzyl-6-oxopyridazine-3-carboxylate (PubChem CID 2105830) has the molecular formula C21H15ClN4O4 and a molecular weight of 422.83 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-benzyl-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-benzyl-6-oxopyridazine-3-carboxylate
PubChem CID2105830
Molecular FormulaC21H15ClN4O4
Molecular Weight422.83 g/mol
Exact Mass422.08
IUPAC Name[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-benzyl-6-oxopyridazine-3-carboxylate
SMILESO=C(OCc1nnc(-c2ccc(Cl)cc2)o1)c1ccc(=O)n(Cc2ccccc2)n1
InChIInChI=1S/C21H15ClN4O4/c22-16-8-6-15(7-9-16)20-24-23-18(30-20)13-29-21(28)17-10-11-19(27)26(25-17)12-14-4-2-1-3-5-14/h1-11H,12-13H2
InChIKeyGXPMXICUEDNCSL-UHFFFAOYSA-N
XLogP3.35
TPSA100.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.83
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-benzyl-6-oxopyridazine-3-carboxylate?
The IUPAC name of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-benzyl-6-oxopyridazine-3-carboxylate (CID 2105830) is [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-benzyl-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-benzyl-6-oxopyridazine-3-carboxylate?
The canonical SMILES for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-benzyl-6-oxopyridazine-3-carboxylate is O=C(OCc1nnc(-c2ccc(Cl)cc2)o1)c1ccc(=O)n(Cc2ccccc2)n1.
What is the InChIKey of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-benzyl-6-oxopyridazine-3-carboxylate?
The InChIKey is GXPMXICUEDNCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4O4/c22-16-8-6-15(7-9-16)20-24-23-18(30-20)13-29-21(28)17-10-11-19(27)26(25-17)12-14-4-2-1-3-5-14/h1-11H,12-13H2.
What are the key properties of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-benzyl-6-oxopyridazine-3-carboxylate?
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-benzyl-6-oxopyridazine-3-carboxylate has a molecular weight of 422.83 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-benzyl-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 2105830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).