[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl 1,5-dimethylpyrazole-4-carboxylate

C15H12F3N3O3 — CID 75383862

IUPAC[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl 1,5-dimethylpyrazole-4-carboxylate
SMILESCc1c(C(=O)OCc2nc3cc(C(F)(F)F)ccc3o2)cnn1C
InChIInChI=1S/C15H12F3N3O3/c1-8-10(6-19-21(8)2)14(22)23-7-13-20-11-5-9(15(16,17)18)3-4-12(11)24-13/h3-6H,7H2,1-2H3
InChIKeyWDAMNCGUNOXBFZ-UHFFFAOYSA-N
MW339.27 g/mol
LogP3.25
Rot. Bonds3

About [5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl 1,5-dimethylpyrazole-4-carboxylate

[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl 1,5-dimethylpyrazole-4-carboxylate (PubChem CID 75383862) has the molecular formula C15H12F3N3O3 and a molecular weight of 339.27 g/mol. Its IUPAC name is [5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl 1,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl 1,5-dimethylpyrazole-4-carboxylate
PubChem CID75383862
Molecular FormulaC15H12F3N3O3
Molecular Weight339.27 g/mol
Exact Mass339.08
IUPAC Name[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl 1,5-dimethylpyrazole-4-carboxylate
SMILESCc1c(C(=O)OCc2nc3cc(C(F)(F)F)ccc3o2)cnn1C
InChIInChI=1S/C15H12F3N3O3/c1-8-10(6-19-21(8)2)14(22)23-7-13-20-11-5-9(15(16,17)18)3-4-12(11)24-13/h3-6H,7H2,1-2H3
InChIKeyWDAMNCGUNOXBFZ-UHFFFAOYSA-N
XLogP3.25
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl 5-ethyl-1,3-oxazole-4-carboxylate
CID 75383867
cis-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl (1S,2R)-2-methyl-4-oxocyclohexane-1-carboxylate
CID 97328330
2-propyl-5-(trifluoromethyl)-1,3-benzoxazole
CID 82231280
(2,5-dimethylphenyl)methyl 1,5-dimethylpyrazole-4-carboxylate
CID 55541696
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 1,5-dimethylpyrazole-4-carboxylate
CID 16603831
4-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]butan-2-amine
CID 81197499
1-methyl-5-[6-(trifluoromethyl)-1-benzofuran-2-yl]pyrazole-4-carboxylic acid
CID 115109545
1,3-benzoxazol-2-ylmethyl 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8913125
N-(2-ethyl-1,3-benzoxazol-5-yl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 55957595
2-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 71915904
1,3-benzoxazol-2-ylmethyl 3,5-dimethylbenzoate
CID 9449734
6-(trifluoromethyl)-1,4-benzoxazin-2-one
CID 154423234

Frequently Asked Questions

What is the IUPAC name of [5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl 1,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of [5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl 1,5-dimethylpyrazole-4-carboxylate (CID 75383862) is [5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl 1,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for [5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl 1,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for [5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl 1,5-dimethylpyrazole-4-carboxylate is Cc1c(C(=O)OCc2nc3cc(C(F)(F)F)ccc3o2)cnn1C.
What is the InChIKey of [5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl 1,5-dimethylpyrazole-4-carboxylate?
The InChIKey is WDAMNCGUNOXBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O3/c1-8-10(6-19-21(8)2)14(22)23-7-13-20-11-5-9(15(16,17)18)3-4-12(11)24-13/h3-6H,7H2,1-2H3.
What are the key properties of [5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl 1,5-dimethylpyrazole-4-carboxylate?
[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl 1,5-dimethylpyrazole-4-carboxylate has a molecular weight of 339.27 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl 1,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 75383862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).