5-chloro-2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-pyrazol-1-yl-4-(trifluoromethoxy)-1,3-benzoxazole

C17H15ClF3N5O2 — CID 142396179

IUPAC5-chloro-2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-pyrazol-1-yl-4-(trifluoromethoxy)-1,3-benzoxazole
SMILESFC(F)(F)Oc1c(Cl)cc(-n2cccn2)c2oc(N3CC4CCC(C3)N4)nc12
InChIInChI=1S/C17H15ClF3N5O2/c18-11-6-12(26-5-1-4-22-26)15-13(14(11)28-17(19,20)21)24-16(27-15)25-7-9-2-3-10(8-25)23-9/h1,4-6,9-10,23H,2-3,7-8H2
InChIKeyNVHAFMJOBLUUNI-UHFFFAOYSA-N
MW413.79 g/mol
LogP3.51
Rot. Bonds3

About 5-chloro-2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-pyrazol-1-yl-4-(trifluoromethoxy)-1,3-benzoxazole

5-chloro-2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-pyrazol-1-yl-4-(trifluoromethoxy)-1,3-benzoxazole (PubChem CID 142396179) has the molecular formula C17H15ClF3N5O2 and a molecular weight of 413.79 g/mol. Its IUPAC name is 5-chloro-2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-pyrazol-1-yl-4-(trifluoromethoxy)-1,3-benzoxazole.

Molecular Properties

Compound Name5-chloro-2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-pyrazol-1-yl-4-(trifluoromethoxy)-1,3-benzoxazole
PubChem CID142396179
Molecular FormulaC17H15ClF3N5O2
Molecular Weight413.79 g/mol
Exact Mass413.09
IUPAC Name5-chloro-2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-pyrazol-1-yl-4-(trifluoromethoxy)-1,3-benzoxazole
SMILESFC(F)(F)Oc1c(Cl)cc(-n2cccn2)c2oc(N3CC4CCC(C3)N4)nc12
InChIInChI=1S/C17H15ClF3N5O2/c18-11-6-12(26-5-1-4-22-26)15-13(14(11)28-17(19,20)21)24-16(27-15)25-7-9-2-3-10(8-25)23-9/h1,4-6,9-10,23H,2-3,7-8H2
InChIKeyNVHAFMJOBLUUNI-UHFFFAOYSA-N
XLogP3.51
TPSA68.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.79
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-pyrazol-1-yl-4-(trifluoromethoxy)-1,3-benzoxazole?
The IUPAC name of 5-chloro-2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-pyrazol-1-yl-4-(trifluoromethoxy)-1,3-benzoxazole (CID 142396179) is 5-chloro-2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-pyrazol-1-yl-4-(trifluoromethoxy)-1,3-benzoxazole.
What is the SMILES notation for 5-chloro-2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-pyrazol-1-yl-4-(trifluoromethoxy)-1,3-benzoxazole?
The canonical SMILES for 5-chloro-2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-pyrazol-1-yl-4-(trifluoromethoxy)-1,3-benzoxazole is FC(F)(F)Oc1c(Cl)cc(-n2cccn2)c2oc(N3CC4CCC(C3)N4)nc12.
What is the InChIKey of 5-chloro-2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-pyrazol-1-yl-4-(trifluoromethoxy)-1,3-benzoxazole?
The InChIKey is NVHAFMJOBLUUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N5O2/c18-11-6-12(26-5-1-4-22-26)15-13(14(11)28-17(19,20)21)24-16(27-15)25-7-9-2-3-10(8-25)23-9/h1,4-6,9-10,23H,2-3,7-8H2.
What are the key properties of 5-chloro-2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-pyrazol-1-yl-4-(trifluoromethoxy)-1,3-benzoxazole?
5-chloro-2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-pyrazol-1-yl-4-(trifluoromethoxy)-1,3-benzoxazole has a molecular weight of 413.79 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-pyrazol-1-yl-4-(trifluoromethoxy)-1,3-benzoxazole is sourced from PubChem (CID 142396179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).