3-[[3-bromo-4-(trifluoromethyl)pyrazol-1-yl]methyl]-5-propan-2-yl-1,2,4-oxadiazole

C10H10BrF3N4O — CID 126837508

IUPAC3-[[3-bromo-4-(trifluoromethyl)pyrazol-1-yl]methyl]-5-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1nc(Cn2cc(C(F)(F)F)c(Br)n2)no1
InChIInChI=1S/C10H10BrF3N4O/c1-5(2)9-15-7(17-19-9)4-18-3-6(8(11)16-18)10(12,13)14/h3,5H,4H2,1-2H3
InChIKeyBPQRSJNXNCASCO-UHFFFAOYSA-N
MW339.12 g/mol
LogP3.22
Rot. Bonds3

About 3-[[3-bromo-4-(trifluoromethyl)pyrazol-1-yl]methyl]-5-propan-2-yl-1,2,4-oxadiazole

3-[[3-bromo-4-(trifluoromethyl)pyrazol-1-yl]methyl]-5-propan-2-yl-1,2,4-oxadiazole (PubChem CID 126837508) has the molecular formula C10H10BrF3N4O and a molecular weight of 339.12 g/mol. Its IUPAC name is 3-[[3-bromo-4-(trifluoromethyl)pyrazol-1-yl]methyl]-5-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[3-bromo-4-(trifluoromethyl)pyrazol-1-yl]methyl]-5-propan-2-yl-1,2,4-oxadiazole
PubChem CID126837508
Molecular FormulaC10H10BrF3N4O
Molecular Weight339.12 g/mol
Exact Mass338.00
IUPAC Name3-[[3-bromo-4-(trifluoromethyl)pyrazol-1-yl]methyl]-5-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1nc(Cn2cc(C(F)(F)F)c(Br)n2)no1
InChIInChI=1S/C10H10BrF3N4O/c1-5(2)9-15-7(17-19-9)4-18-3-6(8(11)16-18)10(12,13)14/h3,5H,4H2,1-2H3
InChIKeyBPQRSJNXNCASCO-UHFFFAOYSA-N
XLogP3.22
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.12
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-bromo-4-(trifluoromethyl)pyrazol-1-yl]methyl]-5-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 3-[[3-bromo-4-(trifluoromethyl)pyrazol-1-yl]methyl]-5-propan-2-yl-1,2,4-oxadiazole (CID 126837508) is 3-[[3-bromo-4-(trifluoromethyl)pyrazol-1-yl]methyl]-5-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[3-bromo-4-(trifluoromethyl)pyrazol-1-yl]methyl]-5-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 3-[[3-bromo-4-(trifluoromethyl)pyrazol-1-yl]methyl]-5-propan-2-yl-1,2,4-oxadiazole is CC(C)c1nc(Cn2cc(C(F)(F)F)c(Br)n2)no1.
What is the InChIKey of 3-[[3-bromo-4-(trifluoromethyl)pyrazol-1-yl]methyl]-5-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is BPQRSJNXNCASCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF3N4O/c1-5(2)9-15-7(17-19-9)4-18-3-6(8(11)16-18)10(12,13)14/h3,5H,4H2,1-2H3.
What are the key properties of 3-[[3-bromo-4-(trifluoromethyl)pyrazol-1-yl]methyl]-5-propan-2-yl-1,2,4-oxadiazole?
3-[[3-bromo-4-(trifluoromethyl)pyrazol-1-yl]methyl]-5-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 339.12 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-bromo-4-(trifluoromethyl)pyrazol-1-yl]methyl]-5-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 126837508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).