methyl 3-[1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxylate

C15H12BrF3N4O3 — CID 90011251

IUPACmethyl 3-[1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1(C)CC(c2cc(C(F)(F)F)n(-c3ccc(Br)cn3)n2)=NO1
InChIInChI=1S/C15H12BrF3N4O3/c1-14(13(24)25-2)6-10(22-26-14)9-5-11(15(17,18)19)23(21-9)12-4-3-8(16)7-20-12/h3-5,7H,6H2,1-2H3
InChIKeyYANJQDZCDCHGLJ-UHFFFAOYSA-N
MW433.18 g/mol
LogP3.10
Rot. Bonds3

About methyl 3-[1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxylate

methyl 3-[1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxylate (PubChem CID 90011251) has the molecular formula C15H12BrF3N4O3 and a molecular weight of 433.18 g/mol. Its IUPAC name is methyl 3-[1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxylate
PubChem CID90011251
Molecular FormulaC15H12BrF3N4O3
Molecular Weight433.18 g/mol
Exact Mass432.00
IUPAC Namemethyl 3-[1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1(C)CC(c2cc(C(F)(F)F)n(-c3ccc(Br)cn3)n2)=NO1
InChIInChI=1S/C15H12BrF3N4O3/c1-14(13(24)25-2)6-10(22-26-14)9-5-11(15(17,18)19)23(21-9)12-4-3-8(16)7-20-12/h3-5,7H,6H2,1-2H3
InChIKeyYANJQDZCDCHGLJ-UHFFFAOYSA-N
XLogP3.10
TPSA78.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.18
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of methyl 3-[1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxylate (CID 90011251) is methyl 3-[1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for methyl 3-[1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for methyl 3-[1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxylate is COC(=O)C1(C)CC(c2cc(C(F)(F)F)n(-c3ccc(Br)cn3)n2)=NO1.
What is the InChIKey of methyl 3-[1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxylate?
The InChIKey is YANJQDZCDCHGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF3N4O3/c1-14(13(24)25-2)6-10(22-26-14)9-5-11(15(17,18)19)23(21-9)12-4-3-8(16)7-20-12/h3-5,7H,6H2,1-2H3.
What are the key properties of methyl 3-[1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxylate?
methyl 3-[1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxylate has a molecular weight of 433.18 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 90011251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).