2-[2-(4-nitropyrazol-1-yl)ethyl]-5-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-1,3,4-oxadiazole

C17H15F4N5O4 — CID 19542427

IUPAC2-[2-(4-nitropyrazol-1-yl)ethyl]-5-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1cnn(CCc2nnc(-c3cccc(COCC(F)(F)C(F)F)c3)o2)c1
InChIInChI=1S/C17H15F4N5O4/c18-16(19)17(20,21)10-29-9-11-2-1-3-12(6-11)15-24-23-14(30-15)4-5-25-8-13(7-22-25)26(27)28/h1-3,6-8,16H,4-5,9-10H2
InChIKeyLDTWYKMAXWBPEI-UHFFFAOYSA-N
MW429.33 g/mol
LogP3.50
Rot. Bonds10

About 2-[2-(4-nitropyrazol-1-yl)ethyl]-5-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-1,3,4-oxadiazole

2-[2-(4-nitropyrazol-1-yl)ethyl]-5-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-1,3,4-oxadiazole (PubChem CID 19542427) has the molecular formula C17H15F4N5O4 and a molecular weight of 429.33 g/mol. Its IUPAC name is 2-[2-(4-nitropyrazol-1-yl)ethyl]-5-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[2-(4-nitropyrazol-1-yl)ethyl]-5-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-1,3,4-oxadiazole
PubChem CID19542427
Molecular FormulaC17H15F4N5O4
Molecular Weight429.33 g/mol
Exact Mass429.11
IUPAC Name2-[2-(4-nitropyrazol-1-yl)ethyl]-5-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1cnn(CCc2nnc(-c3cccc(COCC(F)(F)C(F)F)c3)o2)c1
InChIInChI=1S/C17H15F4N5O4/c18-16(19)17(20,21)10-29-9-11-2-1-3-12(6-11)15-24-23-14(30-15)4-5-25-8-13(7-22-25)26(27)28/h1-3,6-8,16H,4-5,9-10H2
InChIKeyLDTWYKMAXWBPEI-UHFFFAOYSA-N
XLogP3.50
TPSA109.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.33
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-nitropyrazol-1-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide
CID 19574724
2-[(4-nitropyrazol-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole
CID 19542358
2-[5-[(4-iodophenoxy)methyl]furan-2-yl]-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole
CID 19542159
2-[5-(1,3-benzodioxol-5-yloxymethyl)furan-2-yl]-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole
CID 19552796
2-(4-iodo-1-methylpyrazol-3-yl)-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole
CID 19540468
methyl 2-[5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,4-oxadiazol-2-yl]acetate
CID 19542538
2-(3-methoxy-4-nitro-1H-pyrazol-5-yl)-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole
CID 19542274
2-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole
CID 19552412
3-(4-nitropyrazol-1-yl)-N-[(2S)-1,1,1-trifluoro-4-phenylbutan-2-yl]propanamide
CID 97260556
2-[[3-(4-nitropyrazol-1-yl)-1-adamantyl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 19550655
2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid
CID 61327522
2-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole
CID 19552597

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-nitropyrazol-1-yl)ethyl]-5-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[2-(4-nitropyrazol-1-yl)ethyl]-5-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-1,3,4-oxadiazole (CID 19542427) is 2-[2-(4-nitropyrazol-1-yl)ethyl]-5-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[2-(4-nitropyrazol-1-yl)ethyl]-5-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[2-(4-nitropyrazol-1-yl)ethyl]-5-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-1,3,4-oxadiazole is O=[N+]([O-])c1cnn(CCc2nnc(-c3cccc(COCC(F)(F)C(F)F)c3)o2)c1.
What is the InChIKey of 2-[2-(4-nitropyrazol-1-yl)ethyl]-5-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-1,3,4-oxadiazole?
The InChIKey is LDTWYKMAXWBPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F4N5O4/c18-16(19)17(20,21)10-29-9-11-2-1-3-12(6-11)15-24-23-14(30-15)4-5-25-8-13(7-22-25)26(27)28/h1-3,6-8,16H,4-5,9-10H2.
What are the key properties of 2-[2-(4-nitropyrazol-1-yl)ethyl]-5-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-1,3,4-oxadiazole?
2-[2-(4-nitropyrazol-1-yl)ethyl]-5-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-1,3,4-oxadiazole has a molecular weight of 429.33 g/mol, XLogP of 3.50, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-nitropyrazol-1-yl)ethyl]-5-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 19542427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).