5-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole

C14H20F2N6O — CID 120959963

IUPAC5-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
SMILESCc1nn(C(F)F)c(C)c1Cc1nc(C2CNCCN2C)no1
InChIInChI=1S/C14H20F2N6O/c1-8-10(9(2)22(19-8)14(15)16)6-12-18-13(20-23-12)11-7-17-4-5-21(11)3/h11,14,17H,4-7H2,1-3H3
InChIKeyQQQCEUAVSCELNK-UHFFFAOYSA-N
MW326.35 g/mol
LogP1.44
Rot. Bonds4

About 5-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole

5-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole (PubChem CID 120959963) has the molecular formula C14H20F2N6O and a molecular weight of 326.35 g/mol. Its IUPAC name is 5-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
PubChem CID120959963
Molecular FormulaC14H20F2N6O
Molecular Weight326.35 g/mol
Exact Mass326.17
IUPAC Name5-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
SMILESCc1nn(C(F)F)c(C)c1Cc1nc(C2CNCCN2C)no1
InChIInChI=1S/C14H20F2N6O/c1-8-10(9(2)22(19-8)14(15)16)6-12-18-13(20-23-12)11-7-17-4-5-21(11)3/h11,14,17H,4-7H2,1-3H3
InChIKeyQQQCEUAVSCELNK-UHFFFAOYSA-N
XLogP1.44
TPSA72.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole (CID 120959963) is 5-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole is Cc1nn(C(F)F)c(C)c1Cc1nc(C2CNCCN2C)no1.
What is the InChIKey of 5-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
The InChIKey is QQQCEUAVSCELNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N6O/c1-8-10(9(2)22(19-8)14(15)16)6-12-18-13(20-23-12)11-7-17-4-5-21(11)3/h11,14,17H,4-7H2,1-3H3.
What are the key properties of 5-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
5-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole has a molecular weight of 326.35 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 120959963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).