5-[[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride

C15H22ClF3N6O — CID 120956859

IUPAC5-[[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
SMILESCc1nn(CC(F)(F)F)c(C)c1Cc1nc(C2CNCCN2C)no1.Cl
InChIInChI=1S/C15H21F3N6O.ClH/c1-9-11(10(2)24(21-9)8-15(16,17)18)6-13-20-14(22-25-13)12-7-19-4-5-23(12)3;/h12,19H,4-8H2,1-3H3;1H
InChIKeyGXDTYEJJWBADTH-UHFFFAOYSA-N
MW394.83 g/mol
LogP2.03
Rot. Bonds4

About 5-[[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride

5-[[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride (PubChem CID 120956859) has the molecular formula C15H22ClF3N6O and a molecular weight of 394.83 g/mol. Its IUPAC name is 5-[[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name5-[[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
PubChem CID120956859
Molecular FormulaC15H22ClF3N6O
Molecular Weight394.83 g/mol
Exact Mass394.15
IUPAC Name5-[[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
SMILESCc1nn(CC(F)(F)F)c(C)c1Cc1nc(C2CNCCN2C)no1.Cl
InChIInChI=1S/C15H21F3N6O.ClH/c1-9-11(10(2)24(21-9)8-15(16,17)18)6-13-20-14(22-25-13)12-7-19-4-5-23(12)3;/h12,19H,4-8H2,1-3H3;1H
InChIKeyGXDTYEJJWBADTH-UHFFFAOYSA-N
XLogP2.03
TPSA72.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.83
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 5-[[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride (CID 120956859) is 5-[[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 5-[[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 5-[[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride is Cc1nn(CC(F)(F)F)c(C)c1Cc1nc(C2CNCCN2C)no1.Cl.
What is the InChIKey of 5-[[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The InChIKey is GXDTYEJJWBADTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N6O.ClH/c1-9-11(10(2)24(21-9)8-15(16,17)18)6-13-20-14(22-25-13)12-7-19-4-5-23(12)3;/h12,19H,4-8H2,1-3H3;1H.
What are the key properties of 5-[[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
5-[[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride has a molecular weight of 394.83 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 120956859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).