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

C17H21ClN6O — CID 120960454

IUPAC3-(1-methylpiperazin-2-yl)-5-[4-(5-methylpyrazol-1-yl)phenyl]-1,2,4-oxadiazole;hydrochloride
SMILESCc1ccnn1-c1ccc(-c2nc(C3CNCCN3C)no2)cc1.Cl
InChIInChI=1S/C17H20N6O.ClH/c1-12-7-8-19-23(12)14-5-3-13(4-6-14)17-20-16(21-24-17)15-11-18-9-10-22(15)2;/h3-8,15,18H,9-11H2,1-2H3;1H
InChIKeyPODYGTNZRFBNPW-UHFFFAOYSA-N
MW360.85 g/mol
LogP2.23
Rot. Bonds3

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

3-(1-methylpiperazin-2-yl)-5-[4-(5-methylpyrazol-1-yl)phenyl]-1,2,4-oxadiazole;hydrochloride (PubChem CID 120960454) has the molecular formula C17H21ClN6O and a molecular weight of 360.85 g/mol. Its IUPAC name is 3-(1-methylpiperazin-2-yl)-5-[4-(5-methylpyrazol-1-yl)phenyl]-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name3-(1-methylpiperazin-2-yl)-5-[4-(5-methylpyrazol-1-yl)phenyl]-1,2,4-oxadiazole;hydrochloride
PubChem CID120960454
Molecular FormulaC17H21ClN6O
Molecular Weight360.85 g/mol
Exact Mass360.15
IUPAC Name3-(1-methylpiperazin-2-yl)-5-[4-(5-methylpyrazol-1-yl)phenyl]-1,2,4-oxadiazole;hydrochloride
SMILESCc1ccnn1-c1ccc(-c2nc(C3CNCCN3C)no2)cc1.Cl
InChIInChI=1S/C17H20N6O.ClH/c1-12-7-8-19-23(12)14-5-3-13(4-6-14)17-20-16(21-24-17)15-11-18-9-10-22(15)2;/h3-8,15,18H,9-11H2,1-2H3;1H
InChIKeyPODYGTNZRFBNPW-UHFFFAOYSA-N
XLogP2.23
TPSA72.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-(4-iodophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120957632
5-(4-bromophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120957626
3-(1-methylpiperazin-2-yl)-5-(4-propylphenyl)-1,2,4-oxadiazole;hydrochloride
CID 120957261
3-(1-methylpiperazin-2-yl)-5-[4-(methylsulfanylmethyl)phenyl]-1,2,4-oxadiazole;hydrochloride
CID 120955943
3-(1-methylpiperazin-2-yl)-5-[3-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,2,4-oxadiazole;hydrochloride
CID 120957809
3-(1-methylpiperazin-2-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;hydrochloride
CID 120960614
1-[4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]diazinane-3,6-dione
CID 120959285
5-[4-(1,3-dithian-2-yl)phenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120958918
N,N-dimethyl-4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide;hydrochloride
CID 120960636
5-(1,3-dihydro-2-benzofuran-5-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120961614
5-(5-methylfuran-2-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120957485
5-imidazo[1,2-a]pyridin-6-yl-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120957845

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpiperazin-2-yl)-5-[4-(5-methylpyrazol-1-yl)phenyl]-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 3-(1-methylpiperazin-2-yl)-5-[4-(5-methylpyrazol-1-yl)phenyl]-1,2,4-oxadiazole;hydrochloride (CID 120960454) is 3-(1-methylpiperazin-2-yl)-5-[4-(5-methylpyrazol-1-yl)phenyl]-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 3-(1-methylpiperazin-2-yl)-5-[4-(5-methylpyrazol-1-yl)phenyl]-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 3-(1-methylpiperazin-2-yl)-5-[4-(5-methylpyrazol-1-yl)phenyl]-1,2,4-oxadiazole;hydrochloride is Cc1ccnn1-c1ccc(-c2nc(C3CNCCN3C)no2)cc1.Cl.
What is the InChIKey of 3-(1-methylpiperazin-2-yl)-5-[4-(5-methylpyrazol-1-yl)phenyl]-1,2,4-oxadiazole;hydrochloride?
The InChIKey is PODYGTNZRFBNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O.ClH/c1-12-7-8-19-23(12)14-5-3-13(4-6-14)17-20-16(21-24-17)15-11-18-9-10-22(15)2;/h3-8,15,18H,9-11H2,1-2H3;1H.
What are the key properties of 3-(1-methylpiperazin-2-yl)-5-[4-(5-methylpyrazol-1-yl)phenyl]-1,2,4-oxadiazole;hydrochloride?
3-(1-methylpiperazin-2-yl)-5-[4-(5-methylpyrazol-1-yl)phenyl]-1,2,4-oxadiazole;hydrochloride has a molecular weight of 360.85 g/mol, XLogP of 2.23, 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-[4-(5-methylpyrazol-1-yl)phenyl]-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 120960454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).