[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-oxo-3-propylphthalazine-1-carboxylate

C21H17ClN4O4 — CID 41075754

IUPAC[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-oxo-3-propylphthalazine-1-carboxylate
SMILESCCCn1nc(C(=O)OCc2nnc(-c3ccc(Cl)cc3)o2)c2ccccc2c1=O
InChIInChI=1S/C21H17ClN4O4/c1-2-11-26-20(27)16-6-4-3-5-15(16)18(25-26)21(28)29-12-17-23-24-19(30-17)13-7-9-14(22)10-8-13/h3-10H,2,11-12H2,1H3
InChIKeyHVGFNPUTCYZXGC-UHFFFAOYSA-N
MW424.84 g/mol
LogP3.87
Rot. Bonds6

About [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-oxo-3-propylphthalazine-1-carboxylate

[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-oxo-3-propylphthalazine-1-carboxylate (PubChem CID 41075754) has the molecular formula C21H17ClN4O4 and a molecular weight of 424.84 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-oxo-3-propylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-oxo-3-propylphthalazine-1-carboxylate
PubChem CID41075754
Molecular FormulaC21H17ClN4O4
Molecular Weight424.84 g/mol
Exact Mass424.09
IUPAC Name[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-oxo-3-propylphthalazine-1-carboxylate
SMILESCCCn1nc(C(=O)OCc2nnc(-c3ccc(Cl)cc3)o2)c2ccccc2c1=O
InChIInChI=1S/C21H17ClN4O4/c1-2-11-26-20(27)16-6-4-3-5-15(16)18(25-26)21(28)29-12-17-23-24-19(30-17)13-7-9-14(22)10-8-13/h3-10H,2,11-12H2,1H3
InChIKeyHVGFNPUTCYZXGC-UHFFFAOYSA-N
XLogP3.87
TPSA100.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.84
LogP ≤ 53.87
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 4-oxo-3-propylphthalazine-1-carboxylate?
The IUPAC name of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-oxo-3-propylphthalazine-1-carboxylate (CID 41075754) is [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-oxo-3-propylphthalazine-1-carboxylate.
What is the SMILES notation for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-oxo-3-propylphthalazine-1-carboxylate?
The canonical SMILES for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-oxo-3-propylphthalazine-1-carboxylate is CCCn1nc(C(=O)OCc2nnc(-c3ccc(Cl)cc3)o2)c2ccccc2c1=O.
What is the InChIKey of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-oxo-3-propylphthalazine-1-carboxylate?
The InChIKey is HVGFNPUTCYZXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O4/c1-2-11-26-20(27)16-6-4-3-5-15(16)18(25-26)21(28)29-12-17-23-24-19(30-17)13-7-9-14(22)10-8-13/h3-10H,2,11-12H2,1H3.
What are the key properties of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-oxo-3-propylphthalazine-1-carboxylate?
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-oxo-3-propylphthalazine-1-carboxylate has a molecular weight of 424.84 g/mol, XLogP of 3.87, 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 4-oxo-3-propylphthalazine-1-carboxylate is sourced from PubChem (CID 41075754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).