1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate

C23H22N4O3 — CID 55390571

IUPAC1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1ccc(-c2nnc(C(C)OC(=O)c3ccc(-n4nc(C)cc4C)cc3)o2)cc1
InChIInChI=1S/C23H22N4O3/c1-14-5-7-18(8-6-14)22-25-24-21(30-22)17(4)29-23(28)19-9-11-20(12-10-19)27-16(3)13-15(2)26-27/h5-13,17H,1-4H3
InChIKeyUIOMBSFMGPPXDN-UHFFFAOYSA-N
MW402.45 g/mol
LogP4.77
Rot. Bonds5

About 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate

1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate (PubChem CID 55390571) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
PubChem CID55390571
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1ccc(-c2nnc(C(C)OC(=O)c3ccc(-n4nc(C)cc4C)cc3)o2)cc1
InChIInChI=1S/C23H22N4O3/c1-14-5-7-18(8-6-14)22-25-24-21(30-22)17(4)29-23(28)19-9-11-20(12-10-19)27-16(3)13-15(2)26-27/h5-13,17H,1-4H3
InChIKeyUIOMBSFMGPPXDN-UHFFFAOYSA-N
XLogP4.77
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-chlorobenzoate
CID 9413145
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-(hydroxymethyl)benzoate
CID 47009407
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl furan-3-carboxylate
CID 46648531
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] naphthalene-2-carboxylate
CID 9416628
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-nitrobenzoate
CID 9414989
[(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-pyrazol-1-ylbenzoate
CID 8601585
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-bromobenzoate
CID 9416207
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 4-pyrazol-1-ylbenzoate
CID 18197100
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 46543531
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-acetyl-1H-pyrrole-2-carboxylate
CID 24500940
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-hydroxy-4-methylbenzoate
CID 8548817
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55384274

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The IUPAC name of 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate (CID 55390571) is 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate.
What is the SMILES notation for 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The canonical SMILES for 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate is Cc1ccc(-c2nnc(C(C)OC(=O)c3ccc(-n4nc(C)cc4C)cc3)o2)cc1.
What is the InChIKey of 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The InChIKey is UIOMBSFMGPPXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-14-5-7-18(8-6-14)22-25-24-21(30-22)17(4)29-23(28)19-9-11-20(12-10-19)27-16(3)13-15(2)26-27/h5-13,17H,1-4H3.
What are the key properties of 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate?
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate has a molecular weight of 402.45 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate is sourced from PubChem (CID 55390571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).