3-[(2R)-azepan-2-yl]-5-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-1,2,4-oxadiazole

C16H23F2N5O — CID 97345759

IUPAC3-[(2R)-azepan-2-yl]-5-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-1,2,4-oxadiazole
SMILESCC(C)Cn1ncc(-c2nc([C@H]3CCCCCN3)no2)c1C(F)F
InChIInChI=1S/C16H23F2N5O/c1-10(2)9-23-13(14(17)18)11(8-20-23)16-21-15(22-24-16)12-6-4-3-5-7-19-12/h8,10,12,14,19H,3-7,9H2,1-2H3/t12-/m1/s1
InChIKeyFFICRYSHIFLORQ-GFCCVEGCSA-N
MW339.39 g/mol
LogP3.73
Rot. Bonds5

About 3-[(2R)-azepan-2-yl]-5-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-1,2,4-oxadiazole

3-[(2R)-azepan-2-yl]-5-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-1,2,4-oxadiazole (PubChem CID 97345759) has the molecular formula C16H23F2N5O and a molecular weight of 339.39 g/mol. Its IUPAC name is 3-[(2R)-azepan-2-yl]-5-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(2R)-azepan-2-yl]-5-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-1,2,4-oxadiazole
PubChem CID97345759
Molecular FormulaC16H23F2N5O
Molecular Weight339.39 g/mol
Exact Mass339.19
IUPAC Name3-[(2R)-azepan-2-yl]-5-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-1,2,4-oxadiazole
SMILESCC(C)Cn1ncc(-c2nc([C@H]3CCCCCN3)no2)c1C(F)F
InChIInChI=1S/C16H23F2N5O/c1-10(2)9-23-13(14(17)18)11(8-20-23)16-21-15(22-24-16)12-6-4-3-5-7-19-12/h8,10,12,14,19H,3-7,9H2,1-2H3/t12-/m1/s1
InChIKeyFFICRYSHIFLORQ-GFCCVEGCSA-N
XLogP3.73
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-azepan-2-yl]-5-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-[(2R)-azepan-2-yl]-5-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-1,2,4-oxadiazole (CID 97345759) is 3-[(2R)-azepan-2-yl]-5-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(2R)-azepan-2-yl]-5-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[(2R)-azepan-2-yl]-5-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-1,2,4-oxadiazole is CC(C)Cn1ncc(-c2nc([C@H]3CCCCCN3)no2)c1C(F)F.
What is the InChIKey of 3-[(2R)-azepan-2-yl]-5-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-1,2,4-oxadiazole?
The InChIKey is FFICRYSHIFLORQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H23F2N5O/c1-10(2)9-23-13(14(17)18)11(8-20-23)16-21-15(22-24-16)12-6-4-3-5-7-19-12/h8,10,12,14,19H,3-7,9H2,1-2H3/t12-/m1/s1.
What are the key properties of 3-[(2R)-azepan-2-yl]-5-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-1,2,4-oxadiazole?
3-[(2R)-azepan-2-yl]-5-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-1,2,4-oxadiazole has a molecular weight of 339.39 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-azepan-2-yl]-5-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 97345759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).