2-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole

C16H15ClF3N7O3 — CID 19552597

IUPAC2-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1cnn(CCc2nnc(CCn3nc(C(F)(F)F)c(Cl)c3C3CC3)o2)c1
InChIInChI=1S/C16H15ClF3N7O3/c17-13-14(9-1-2-9)26(24-15(13)16(18,19)20)6-4-12-23-22-11(30-12)3-5-25-8-10(7-21-25)27(28)29/h7-9H,1-6H2
InChIKeyBFMTXESYBYGOTD-UHFFFAOYSA-N
MW445.79 g/mol
LogP3.41
Rot. Bonds8

About 2-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole

2-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole (PubChem CID 19552597) has the molecular formula C16H15ClF3N7O3 and a molecular weight of 445.79 g/mol. Its IUPAC name is 2-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole
PubChem CID19552597
Molecular FormulaC16H15ClF3N7O3
Molecular Weight445.79 g/mol
Exact Mass445.09
IUPAC Name2-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1cnn(CCc2nnc(CCn3nc(C(F)(F)F)c(Cl)c3C3CC3)o2)c1
InChIInChI=1S/C16H15ClF3N7O3/c17-13-14(9-1-2-9)26(24-15(13)16(18,19)20)6-4-12-23-22-11(30-12)3-5-25-8-10(7-21-25)27(28)29/h7-9H,1-6H2
InChIKeyBFMTXESYBYGOTD-UHFFFAOYSA-N
XLogP3.41
TPSA117.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.79
LogP ≤ 53.41
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

2-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole
CID 19552412
3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methoxy-4-nitrophenyl)propanamide
CID 19555951
2-(4-iodo-1-methylpyrazol-3-yl)-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole
CID 19540468
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxy-5-nitrophenyl)acetamide
CID 19527281
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 19527066
N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-methyl-4-nitrobenzamide
CID 19323969
N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(4-nitrophenoxy)methyl]benzamide
CID 19324103
(2R)-N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]oxolane-2-carboxamide
CID 51389907
N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]cyclopropanecarboxamide
CID 19323953
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 19527030
N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(4-nitropyrazol-1-yl)propanamide
CID 19555573
2-(3-methoxy-4-nitro-1H-pyrazol-5-yl)-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole
CID 19542274

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole?
The IUPAC name of 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) is 2-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole is O=[N+]([O-])c1cnn(CCc2nnc(CCn3nc(C(F)(F)F)c(Cl)c3C3CC3)o2)c1.
What is the InChIKey of 2-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole?
The InChIKey is BFMTXESYBYGOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N7O3/c17-13-14(9-1-2-9)26(24-15(13)16(18,19)20)6-4-12-23-22-11(30-12)3-5-25-8-10(7-21-25)27(28)29/h7-9H,1-6H2.
What are the key properties of 2-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole?
2-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole has a molecular weight of 445.79 g/mol, XLogP of 3.41, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 19552597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).