ethyl (4R)-2-(4-chlorophenyl)-4-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]oxymethyl]-5H-1,3-oxazole-4-carboxylate

C19H17ClF3N3O5 — CID 176899130

IUPACethyl (4R)-2-(4-chlorophenyl)-4-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]oxymethyl]-5H-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)[C@]1(COC(=O)c2cn(C)nc2C(F)(F)F)COC(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C19H17ClF3N3O5/c1-3-29-17(28)18(9-30-15(24-18)11-4-6-12(20)7-5-11)10-31-16(27)13-8-26(2)25-14(13)19(21,22)23/h4-8H,3,9-10H2,1-2H3/t18-/m1/s1
InChIKeyDETFBDOVRYQUDF-GOSISDBHSA-N
MW459.81 g/mol
LogP3.03
Rot. Bonds6

About ethyl (4R)-2-(4-chlorophenyl)-4-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]oxymethyl]-5H-1,3-oxazole-4-carboxylate

ethyl (4R)-2-(4-chlorophenyl)-4-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]oxymethyl]-5H-1,3-oxazole-4-carboxylate (PubChem CID 176899130) has the molecular formula C19H17ClF3N3O5 and a molecular weight of 459.81 g/mol. Its IUPAC name is ethyl (4R)-2-(4-chlorophenyl)-4-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]oxymethyl]-5H-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-2-(4-chlorophenyl)-4-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]oxymethyl]-5H-1,3-oxazole-4-carboxylate
PubChem CID176899130
Molecular FormulaC19H17ClF3N3O5
Molecular Weight459.81 g/mol
Exact Mass459.08
IUPAC Nameethyl (4R)-2-(4-chlorophenyl)-4-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]oxymethyl]-5H-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)[C@]1(COC(=O)c2cn(C)nc2C(F)(F)F)COC(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C19H17ClF3N3O5/c1-3-29-17(28)18(9-30-15(24-18)11-4-6-12(20)7-5-11)10-31-16(27)13-8-26(2)25-14(13)19(21,22)23/h4-8H,3,9-10H2,1-2H3/t18-/m1/s1
InChIKeyDETFBDOVRYQUDF-GOSISDBHSA-N
XLogP3.03
TPSA92.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.81
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-2-(4-chlorophenyl)-4-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]oxymethyl]-5H-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl (4R)-2-(4-chlorophenyl)-4-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]oxymethyl]-5H-1,3-oxazole-4-carboxylate (CID 176899130) is ethyl (4R)-2-(4-chlorophenyl)-4-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]oxymethyl]-5H-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl (4R)-2-(4-chlorophenyl)-4-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]oxymethyl]-5H-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl (4R)-2-(4-chlorophenyl)-4-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]oxymethyl]-5H-1,3-oxazole-4-carboxylate is CCOC(=O)[C@]1(COC(=O)c2cn(C)nc2C(F)(F)F)COC(c2ccc(Cl)cc2)=N1.
What is the InChIKey of ethyl (4R)-2-(4-chlorophenyl)-4-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]oxymethyl]-5H-1,3-oxazole-4-carboxylate?
The InChIKey is DETFBDOVRYQUDF-GOSISDBHSA-N. The full InChI is InChI=1S/C19H17ClF3N3O5/c1-3-29-17(28)18(9-30-15(24-18)11-4-6-12(20)7-5-11)10-31-16(27)13-8-26(2)25-14(13)19(21,22)23/h4-8H,3,9-10H2,1-2H3/t18-/m1/s1.
What are the key properties of ethyl (4R)-2-(4-chlorophenyl)-4-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]oxymethyl]-5H-1,3-oxazole-4-carboxylate?
ethyl (4R)-2-(4-chlorophenyl)-4-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]oxymethyl]-5H-1,3-oxazole-4-carboxylate has a molecular weight of 459.81 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-2-(4-chlorophenyl)-4-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]oxymethyl]-5H-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 176899130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).