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

C16H24ClF2N5O — CID 75475195

IUPAC3-(azepan-2-yl)-5-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-1,2,4-oxadiazole;hydrochloride
SMILESCC(C)Cn1ncc(-c2nc(C3CCCCCN3)no2)c1C(F)F.Cl
InChIInChI=1S/C16H23F2N5O.ClH/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;1H
InChIKeyBJPLIECECZICKS-UHFFFAOYSA-N
MW375.85 g/mol
LogP4.15
Rot. Bonds5

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

3-(azepan-2-yl)-5-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-1,2,4-oxadiazole;hydrochloride (PubChem CID 75475195) has the molecular formula C16H24ClF2N5O and a molecular weight of 375.85 g/mol. Its IUPAC name is 3-(azepan-2-yl)-5-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name3-(azepan-2-yl)-5-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-1,2,4-oxadiazole;hydrochloride
PubChem CID75475195
Molecular FormulaC16H24ClF2N5O
Molecular Weight375.85 g/mol
Exact Mass375.16
IUPAC Name3-(azepan-2-yl)-5-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-1,2,4-oxadiazole;hydrochloride
SMILESCC(C)Cn1ncc(-c2nc(C3CCCCCN3)no2)c1C(F)F.Cl
InChIInChI=1S/C16H23F2N5O.ClH/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;1H
InChIKeyBJPLIECECZICKS-UHFFFAOYSA-N
XLogP4.15
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.85
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(azepan-2-yl)-5-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-1,2,4-oxadiazole;hydrochloride with MolForge

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Related Compounds

5-(1,5-dimethylpyrazol-4-yl)-3-piperidin-2-yl-1,2,4-oxadiazole
CID 60916819
3-(azepan-2-yl)-5-(3-chloro-2-fluorophenyl)-1,2,4-oxadiazole
CID 103972200
3-(azepan-2-yl)-5-(2-methylpropyl)-1,2,4-oxadiazole
CID 84688673
3-(azepan-2-yl)-5-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazole
CID 103972121
3-(azepan-2-yl)-5-(1,3-diethylpyrazol-5-yl)-1,2,4-oxadiazole
CID 104541133
3-(azepan-2-yl)-5-(2,6-difluorophenyl)-1,2,4-oxadiazole
CID 104541119
3-(azepan-2-yl)-5-(3,5-dimethylphenyl)-1,2,4-oxadiazole
CID 103972133
5-(3-chloro-2-fluorophenyl)-3-piperidin-2-yl-1,2,4-oxadiazole
CID 81262903
N-[3-[3-(azepan-2-yl)-1,2,4-oxadiazol-5-yl]-4-fluorophenyl]acetamide;hydrochloride
CID 75475207
5-[3-(azepan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methyl-1H-pyridin-4-one
CID 136812597
5-(2,6-difluorophenyl)-3-piperidin-2-yl-1,2,4-oxadiazole
CID 60916016
5-(2-chloro-3-fluorophenyl)-3-piperidin-2-yl-1,2,4-oxadiazole
CID 81461458

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-2-yl)-5-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 3-(azepan-2-yl)-5-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-1,2,4-oxadiazole;hydrochloride (CID 75475195) is 3-(azepan-2-yl)-5-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 3-(azepan-2-yl)-5-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 3-(azepan-2-yl)-5-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-1,2,4-oxadiazole;hydrochloride is CC(C)Cn1ncc(-c2nc(C3CCCCCN3)no2)c1C(F)F.Cl.
What is the InChIKey of 3-(azepan-2-yl)-5-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-1,2,4-oxadiazole;hydrochloride?
The InChIKey is BJPLIECECZICKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2N5O.ClH/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;1H.
What are the key properties of 3-(azepan-2-yl)-5-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-1,2,4-oxadiazole;hydrochloride?
3-(azepan-2-yl)-5-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-1,2,4-oxadiazole;hydrochloride has a molecular weight of 375.85 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-2-yl)-5-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 75475195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).