5-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride

C12H18ClN7O3 — CID 120961654

IUPAC5-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
SMILESCc1nn(C)c(-c2nc(C3CNCCN3C)no2)c1[N+](=O)[O-].Cl
InChIInChI=1S/C12H17N7O3.ClH/c1-7-9(19(20)21)10(18(3)15-7)12-14-11(16-22-12)8-6-13-4-5-17(8)2;/h8,13H,4-6H2,1-3H3;1H
InChIKeyYMEJIBUBDNUBEE-UHFFFAOYSA-N
MW343.78 g/mol
LogP0.68
Rot. Bonds3

About 5-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride

5-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride (PubChem CID 120961654) has the molecular formula C12H18ClN7O3 and a molecular weight of 343.78 g/mol. Its IUPAC name is 5-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name5-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
PubChem CID120961654
Molecular FormulaC12H18ClN7O3
Molecular Weight343.78 g/mol
Exact Mass343.12
IUPAC Name5-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
SMILESCc1nn(C)c(-c2nc(C3CNCCN3C)no2)c1[N+](=O)[O-].Cl
InChIInChI=1S/C12H17N7O3.ClH/c1-7-9(19(20)21)10(18(3)15-7)12-14-11(16-22-12)8-6-13-4-5-17(8)2;/h8,13H,4-6H2,1-3H3;1H
InChIKeyYMEJIBUBDNUBEE-UHFFFAOYSA-N
XLogP0.68
TPSA115.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.78
LogP ≤ 50.68
H-Bond Donors ≤ 51
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

4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline;hydrochloride
CID 120961396
5-(2-bromo-4-nitrophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120961518
5-(2-bromo-4-nitrophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120961519
5-(2,4-dimethyl-1,3-oxazol-5-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120960763
5-(5-methylfuran-2-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120957485
3-(1-methylpiperazin-2-yl)-5-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]-1,2,4-oxadiazole
CID 120957198
5-(5-cyclopropyl-1-methylpyrazol-3-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120959189
3-(1-methylpiperazin-2-yl)-5-(2-methylquinolin-3-yl)-1,2,4-oxadiazole;hydrochloride
CID 120960478
5-(5-methylfuran-2-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120957486
3-(1-methylpiperazin-2-yl)-5-(2,4,6-trifluorophenyl)-1,2,4-oxadiazole;hydrochloride
CID 120960436
3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole;hydrochloride
CID 120957289
3-(1-methylpiperazin-2-yl)-5-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]-1,2,4-oxadiazole
CID 120958589

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 5-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride (CID 120961654) is 5-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 5-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 5-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride is Cc1nn(C)c(-c2nc(C3CNCCN3C)no2)c1[N+](=O)[O-].Cl.
What is the InChIKey of 5-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The InChIKey is YMEJIBUBDNUBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N7O3.ClH/c1-7-9(19(20)21)10(18(3)15-7)12-14-11(16-22-12)8-6-13-4-5-17(8)2;/h8,13H,4-6H2,1-3H3;1H.
What are the key properties of 5-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
5-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride has a molecular weight of 343.78 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 120961654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).