3-(1-methylpiperazin-2-yl)-5-[3-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,2,4-oxadiazole;hydrochloride

C17H18ClF3N6O — CID 120957809

IUPAC3-(1-methylpiperazin-2-yl)-5-[3-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,2,4-oxadiazole;hydrochloride
SMILESCN1CCNCC1c1noc(-c2cccc(-n3nccc3C(F)(F)F)c2)n1.Cl
InChIInChI=1S/C17H17F3N6O.ClH/c1-25-8-7-21-10-13(25)15-23-16(27-24-15)11-3-2-4-12(9-11)26-14(5-6-22-26)17(18,19)20;/h2-6,9,13,21H,7-8,10H2,1H3;1H
InChIKeyOQCRCGMLYPSEDG-UHFFFAOYSA-N
MW414.82 g/mol
LogP2.94
Rot. Bonds3

About 3-(1-methylpiperazin-2-yl)-5-[3-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,2,4-oxadiazole;hydrochloride

3-(1-methylpiperazin-2-yl)-5-[3-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,2,4-oxadiazole;hydrochloride (PubChem CID 120957809) has the molecular formula C17H18ClF3N6O and a molecular weight of 414.82 g/mol. Its IUPAC name is 3-(1-methylpiperazin-2-yl)-5-[3-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name3-(1-methylpiperazin-2-yl)-5-[3-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,2,4-oxadiazole;hydrochloride
PubChem CID120957809
Molecular FormulaC17H18ClF3N6O
Molecular Weight414.82 g/mol
Exact Mass414.12
IUPAC Name3-(1-methylpiperazin-2-yl)-5-[3-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,2,4-oxadiazole;hydrochloride
SMILESCN1CCNCC1c1noc(-c2cccc(-n3nccc3C(F)(F)F)c2)n1.Cl
InChIInChI=1S/C17H17F3N6O.ClH/c1-25-8-7-21-10-13(25)15-23-16(27-24-15)11-3-2-4-12(9-11)26-14(5-6-22-26)17(18,19)20;/h2-6,9,13,21H,7-8,10H2,1H3;1H
InChIKeyOQCRCGMLYPSEDG-UHFFFAOYSA-N
XLogP2.94
TPSA72.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.82
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]pyrrolidin-2-one;hydrochloride
CID 120960456
5-(3-imidazol-1-ylphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120957776
3-(1-methylpiperazin-2-yl)-5-[4-(5-methylpyrazol-1-yl)phenyl]-1,2,4-oxadiazole;hydrochloride
CID 120960454
5-(1,3-dihydro-2-benzofuran-5-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120961614
3-(1-methylpiperazin-2-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;hydrochloride
CID 120960614
5-[3-(3-chlorophenyl)-1,2-oxazol-5-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120959246
3-(1-methylpiperazin-2-yl)-5-[3-(1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole;hydrochloride
CID 120961460
3-(1-methylpiperazin-2-yl)-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2,4-oxadiazole
CID 120958353
5-(3-fluoro-4-methoxyphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120959542
3-(1-methylpiperazin-2-yl)-5-[3-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole
CID 120960011
N-methyl-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]benzamide
CID 120956116
5-(4-iodophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120957632

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpiperazin-2-yl)-5-[3-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 3-(1-methylpiperazin-2-yl)-5-[3-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,2,4-oxadiazole;hydrochloride (CID 120957809) is 3-(1-methylpiperazin-2-yl)-5-[3-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 3-(1-methylpiperazin-2-yl)-5-[3-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 3-(1-methylpiperazin-2-yl)-5-[3-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,2,4-oxadiazole;hydrochloride is CN1CCNCC1c1noc(-c2cccc(-n3nccc3C(F)(F)F)c2)n1.Cl.
What is the InChIKey of 3-(1-methylpiperazin-2-yl)-5-[3-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,2,4-oxadiazole;hydrochloride?
The InChIKey is OQCRCGMLYPSEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N6O.ClH/c1-25-8-7-21-10-13(25)15-23-16(27-24-15)11-3-2-4-12(9-11)26-14(5-6-22-26)17(18,19)20;/h2-6,9,13,21H,7-8,10H2,1H3;1H.
What are the key properties of 3-(1-methylpiperazin-2-yl)-5-[3-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,2,4-oxadiazole;hydrochloride?
3-(1-methylpiperazin-2-yl)-5-[3-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,2,4-oxadiazole;hydrochloride has a molecular weight of 414.82 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpiperazin-2-yl)-5-[3-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 120957809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).