1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate

C18H19N5O5 — CID 42928951

IUPAC1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate
SMILESCc1nn(C)c(C)c1CC(=O)OC(C)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C18H19N5O5/c1-10-15(11(2)22(4)21-10)9-16(24)27-12(3)17-19-20-18(28-17)13-5-7-14(8-6-13)23(25)26/h5-8,12H,9H2,1-4H3
InChIKeyFCFQRMSCXCKODV-UHFFFAOYSA-N
MW385.38 g/mol
LogP2.84
Rot. Bonds6

About 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate

1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate (PubChem CID 42928951) has the molecular formula C18H19N5O5 and a molecular weight of 385.38 g/mol. Its IUPAC name is 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate.

Molecular Properties

Compound Name1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate
PubChem CID42928951
Molecular FormulaC18H19N5O5
Molecular Weight385.38 g/mol
Exact Mass385.14
IUPAC Name1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate
SMILESCc1nn(C)c(C)c1CC(=O)OC(C)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C18H19N5O5/c1-10-15(11(2)22(4)21-10)9-16(24)27-12(3)17-19-20-18(28-17)13-5-7-14(8-6-13)23(25)26/h5-8,12H,9H2,1-4H3
InChIKeyFCFQRMSCXCKODV-UHFFFAOYSA-N
XLogP2.84
TPSA126.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2-methylphenyl)acetate
CID 8602499
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] butanoate
CID 7696372
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(4-chlorophenyl)acetate
CID 46824254
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-oxopentanoate
CID 40763670
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(4-butylphenyl)acetate
CID 8835503
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
CID 55427986
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-nitrobenzoate
CID 9414989
[1-(4-nitroanilino)-1-oxopropan-2-yl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate
CID 55476637
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
CID 24522594
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 7715664
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-(4-ethylphenyl)propanoate
CID 8925136
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 55392352

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate?
The IUPAC name of 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate (CID 42928951) is 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate.
What is the SMILES notation for 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate?
The canonical SMILES for 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate is Cc1nn(C)c(C)c1CC(=O)OC(C)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate?
The InChIKey is FCFQRMSCXCKODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O5/c1-10-15(11(2)22(4)21-10)9-16(24)27-12(3)17-19-20-18(28-17)13-5-7-14(8-6-13)23(25)26/h5-8,12H,9H2,1-4H3.
What are the key properties of 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate?
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate has a molecular weight of 385.38 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate is sourced from PubChem (CID 42928951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).