2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-benzoxazole

C18H12F3N3O — CID 5110269

IUPAC2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-benzoxazole
SMILESFC(F)(F)c1cccc(Cn2cc(-c3nc4ccccc4o3)cn2)c1
InChIInChI=1S/C18H12F3N3O/c19-18(20,21)14-5-3-4-12(8-14)10-24-11-13(9-22-24)17-23-15-6-1-2-7-16(15)25-17/h1-9,11H,10H2
InChIKeyLSMLNLBUORGJQV-UHFFFAOYSA-N
MW343.31 g/mol
LogP4.76
Rot. Bonds3

About 2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-benzoxazole

2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-benzoxazole (PubChem CID 5110269) has the molecular formula C18H12F3N3O and a molecular weight of 343.31 g/mol. Its IUPAC name is 2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-benzoxazole
PubChem CID5110269
Molecular FormulaC18H12F3N3O
Molecular Weight343.31 g/mol
Exact Mass343.09
IUPAC Name2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-benzoxazole
SMILESFC(F)(F)c1cccc(Cn2cc(-c3nc4ccccc4o3)cn2)c1
InChIInChI=1S/C18H12F3N3O/c19-18(20,21)14-5-3-4-12(8-14)10-24-11-13(9-22-24)17-23-15-6-1-2-7-16(15)25-17/h1-9,11H,10H2
InChIKeyLSMLNLBUORGJQV-UHFFFAOYSA-N
XLogP4.76
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-benzoxazole?
The IUPAC name of 2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-benzoxazole (CID 5110269) is 2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-benzoxazole is FC(F)(F)c1cccc(Cn2cc(-c3nc4ccccc4o3)cn2)c1.
What is the InChIKey of 2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-benzoxazole?
The InChIKey is LSMLNLBUORGJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O/c19-18(20,21)14-5-3-4-12(8-14)10-24-11-13(9-22-24)17-23-15-6-1-2-7-16(15)25-17/h1-9,11H,10H2.
What are the key properties of 2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-benzoxazole?
2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-benzoxazole has a molecular weight of 343.31 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-benzoxazole is sourced from PubChem (CID 5110269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).