methyl 1-(3-chloro-2-pyridinyl)-3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazole-5-carboxylate

C20H12Cl3F3N4O3 — CID 86661392

IUPACmethyl 1-(3-chloro-2-pyridinyl)-3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)nn1-c1ncccc1Cl
InChIInChI=1S/C20H12Cl3F3N4O3/c1-32-18(31)16-8-14(28-30(16)17-13(23)3-2-4-27-17)15-9-19(33-29-15,20(24,25)26)10-5-11(21)7-12(22)6-10/h2-8H,9H2,1H3
InChIKeyCUOJYISPUUPJGE-UHFFFAOYSA-N
MW519.69 g/mol
LogP5.60
Rot. Bonds4

About methyl 1-(3-chloro-2-pyridinyl)-3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazole-5-carboxylate

methyl 1-(3-chloro-2-pyridinyl)-3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazole-5-carboxylate (PubChem CID 86661392) has the molecular formula C20H12Cl3F3N4O3 and a molecular weight of 519.69 g/mol. Its IUPAC name is methyl 1-(3-chloro-2-pyridinyl)-3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-chloro-2-pyridinyl)-3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazole-5-carboxylate
PubChem CID86661392
Molecular FormulaC20H12Cl3F3N4O3
Molecular Weight519.69 g/mol
Exact Mass517.99
IUPAC Namemethyl 1-(3-chloro-2-pyridinyl)-3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)nn1-c1ncccc1Cl
InChIInChI=1S/C20H12Cl3F3N4O3/c1-32-18(31)16-8-14(28-30(16)17-13(23)3-2-4-27-17)15-9-19(33-29-15,20(24,25)26)10-5-11(21)7-12(22)6-10/h2-8H,9H2,1H3
InChIKeyCUOJYISPUUPJGE-UHFFFAOYSA-N
XLogP5.60
TPSA78.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.69
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-chloro-2-pyridinyl)-3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazole-5-carboxylate?
The IUPAC name of methyl 1-(3-chloro-2-pyridinyl)-3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazole-5-carboxylate (CID 86661392) is methyl 1-(3-chloro-2-pyridinyl)-3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazole-5-carboxylate.
What is the SMILES notation for methyl 1-(3-chloro-2-pyridinyl)-3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazole-5-carboxylate?
The canonical SMILES for methyl 1-(3-chloro-2-pyridinyl)-3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazole-5-carboxylate is COC(=O)c1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)nn1-c1ncccc1Cl.
What is the InChIKey of methyl 1-(3-chloro-2-pyridinyl)-3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazole-5-carboxylate?
The InChIKey is CUOJYISPUUPJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl3F3N4O3/c1-32-18(31)16-8-14(28-30(16)17-13(23)3-2-4-27-17)15-9-19(33-29-15,20(24,25)26)10-5-11(21)7-12(22)6-10/h2-8H,9H2,1H3.
What are the key properties of methyl 1-(3-chloro-2-pyridinyl)-3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazole-5-carboxylate?
methyl 1-(3-chloro-2-pyridinyl)-3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazole-5-carboxylate has a molecular weight of 519.69 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-chloro-2-pyridinyl)-3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazole-5-carboxylate is sourced from PubChem (CID 86661392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).