2-(4-iodo-1-methylpyrazol-3-yl)-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole

C11H10IN7O3 — CID 19540468

IUPAC2-(4-iodo-1-methylpyrazol-3-yl)-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole
SMILESCn1cc(I)c(-c2nnc(CCn3cc([N+](=O)[O-])cn3)o2)n1
InChIInChI=1S/C11H10IN7O3/c1-17-6-8(12)10(16-17)11-15-14-9(22-11)2-3-18-5-7(4-13-18)19(20)21/h4-6H,2-3H2,1H3
InChIKeyZIXPZTXQVKSLOT-UHFFFAOYSA-N
MW415.15 g/mol
LogP1.42
Rot. Bonds5

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

2-(4-iodo-1-methylpyrazol-3-yl)-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole (PubChem CID 19540468) has the molecular formula C11H10IN7O3 and a molecular weight of 415.15 g/mol. Its IUPAC name is 2-(4-iodo-1-methylpyrazol-3-yl)-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-iodo-1-methylpyrazol-3-yl)-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole
PubChem CID19540468
Molecular FormulaC11H10IN7O3
Molecular Weight415.15 g/mol
Exact Mass414.99
IUPAC Name2-(4-iodo-1-methylpyrazol-3-yl)-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole
SMILESCn1cc(I)c(-c2nnc(CCn3cc([N+](=O)[O-])cn3)o2)n1
InChIInChI=1S/C11H10IN7O3/c1-17-6-8(12)10(16-17)11-15-14-9(22-11)2-3-18-5-7(4-13-18)19(20)21/h4-6H,2-3H2,1H3
InChIKeyZIXPZTXQVKSLOT-UHFFFAOYSA-N
XLogP1.42
TPSA117.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.15
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[(4-iodophenoxy)methyl]furan-2-yl]-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole
CID 19542159
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
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-nitropyrazol-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole
CID 19542358
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
2-[2-(4-nitropyrazol-1-yl)ethyl]-5-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-1,3,4-oxadiazole
CID 19542427
1-butyl-4-nitropyrazole
CID 50999673
2-(4-nitropyrazol-1-yl)ethanamine
CID 7017136
fluoroethane;1-(2-fluoroethyl)-4-nitropyrazole
CID 176710740
4-nitro-1-octylpyrazole
CID 50999936
methyl 3-(4-nitropyrazol-1-yl)propanoate
CID 4184227

Frequently Asked Questions

What is the IUPAC name of 2-(4-iodo-1-methylpyrazol-3-yl)-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-iodo-1-methylpyrazol-3-yl)-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole (CID 19540468) is 2-(4-iodo-1-methylpyrazol-3-yl)-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-iodo-1-methylpyrazol-3-yl)-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-iodo-1-methylpyrazol-3-yl)-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole is Cn1cc(I)c(-c2nnc(CCn3cc([N+](=O)[O-])cn3)o2)n1.
What is the InChIKey of 2-(4-iodo-1-methylpyrazol-3-yl)-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole?
The InChIKey is ZIXPZTXQVKSLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10IN7O3/c1-17-6-8(12)10(16-17)11-15-14-9(22-11)2-3-18-5-7(4-13-18)19(20)21/h4-6H,2-3H2,1H3.
What are the key properties of 2-(4-iodo-1-methylpyrazol-3-yl)-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole?
2-(4-iodo-1-methylpyrazol-3-yl)-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole has a molecular weight of 415.15 g/mol, XLogP of 1.42, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodo-1-methylpyrazol-3-yl)-5-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 19540468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).