1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate

C18H18N4O4 — CID 55449867

IUPAC1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate
SMILESCc1nn(C)c(C)c1C(=O)C(=O)OC(C)c1nnc(-c2ccccc2)o1
InChIInChI=1S/C18H18N4O4/c1-10-14(11(2)22(4)21-10)15(23)18(24)25-12(3)16-19-20-17(26-16)13-8-6-5-7-9-13/h5-9,12H,1-4H3
InChIKeyAYZDCBFWDPGYTE-UHFFFAOYSA-N
MW354.37 g/mol
LogP2.57
Rot. Bonds5

About 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate

1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate (PubChem CID 55449867) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate.

Molecular Properties

Compound Name1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate
PubChem CID55449867
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Name1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate
SMILESCc1nn(C)c(C)c1C(=O)C(=O)OC(C)c1nnc(-c2ccccc2)o1
InChIInChI=1S/C18H18N4O4/c1-10-14(11(2)22(4)21-10)15(23)18(24)25-12(3)16-19-20-17(26-16)13-8-6-5-7-9-13/h5-9,12H,1-4H3
InChIKeyAYZDCBFWDPGYTE-UHFFFAOYSA-N
XLogP2.57
TPSA100.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 8953249
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2,6-dimethoxybenzoate
CID 7604439
2-(1-methoxyethyl)-5-phenyl-1,3,4-oxadiazole
CID 118528215
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2,4-dimethylquinoline-3-carboxylate
CID 8825432
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7629767
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate
CID 55506139
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-chlorobenzoate
CID 7603572
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-chlorobenzoate
CID 18196843
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] pyridine-2-carboxylate
CID 8860436
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2,5-dimethylfuran-3-carboxylate
CID 8939044
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5-methylthiophene-2-carboxylate
CID 8863483
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate
CID 42928951

Frequently Asked Questions

What is the IUPAC name of 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate?
The IUPAC name of 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate (CID 55449867) is 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate.
What is the SMILES notation for 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate?
The canonical SMILES for 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate is Cc1nn(C)c(C)c1C(=O)C(=O)OC(C)c1nnc(-c2ccccc2)o1.
What is the InChIKey of 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate?
The InChIKey is AYZDCBFWDPGYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-10-14(11(2)22(4)21-10)15(23)18(24)25-12(3)16-19-20-17(26-16)13-8-6-5-7-9-13/h5-9,12H,1-4H3.
What are the key properties of 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate?
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate has a molecular weight of 354.37 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate is sourced from PubChem (CID 55449867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).