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

C15H10Cl2F3N3O3 — CID 58497954

IUPACmethyl 1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1
InChIInChI=1S/C15H10Cl2F3N3O3/c1-25-13(24)8-6-21-23(7-8)12-5-14(26-22-12,15(18,19)20)9-2-10(16)4-11(17)3-9/h2-4,6-7H,5H2,1H3
InChIKeyPXEVSGXOCGXAAC-UHFFFAOYSA-N
MW408.16 g/mol
LogP4.02
Rot. Bonds2

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

methyl 1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazole-4-carboxylate (PubChem CID 58497954) has the molecular formula C15H10Cl2F3N3O3 and a molecular weight of 408.16 g/mol. Its IUPAC name is methyl 1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazole-4-carboxylate
PubChem CID58497954
Molecular FormulaC15H10Cl2F3N3O3
Molecular Weight408.16 g/mol
Exact Mass407.01
IUPAC Namemethyl 1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1
InChIInChI=1S/C15H10Cl2F3N3O3/c1-25-13(24)8-6-21-23(7-8)12-5-14(26-22-12,15(18,19)20)9-2-10(16)4-11(17)3-9/h2-4,6-7H,5H2,1H3
InChIKeyPXEVSGXOCGXAAC-UHFFFAOYSA-N
XLogP4.02
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.16
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazole-4-carboxylate?
The IUPAC name of methyl 1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazole-4-carboxylate (CID 58497954) is methyl 1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazole-4-carboxylate.
What is the SMILES notation for methyl 1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazole-4-carboxylate?
The canonical SMILES for methyl 1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazole-4-carboxylate is COC(=O)c1cnn(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1.
What is the InChIKey of methyl 1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazole-4-carboxylate?
The InChIKey is PXEVSGXOCGXAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2F3N3O3/c1-25-13(24)8-6-21-23(7-8)12-5-14(26-22-12,15(18,19)20)9-2-10(16)4-11(17)3-9/h2-4,6-7H,5H2,1H3.
What are the key properties of methyl 1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazole-4-carboxylate?
methyl 1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazole-4-carboxylate has a molecular weight of 408.16 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 58497954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).