methyl 5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate

C21H11Cl3F3N3O3 — CID 53362039

IUPACmethyl 5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(-c2c(Cl)cccc2Cl)noc1-c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F
InChIInChI=1S/C21H11Cl3F3N3O3/c1-32-20(31)16-17(15-13(23)6-3-7-14(15)24)29-33-18(16)12-9-28-30(19(12)21(25,26)27)11-5-2-4-10(22)8-11/h2-9H,1H3
InChIKeyWMFBXKZFGHSRHI-UHFFFAOYSA-N
MW516.69 g/mol
LogP6.96
Rot. Bonds4

About methyl 5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate

methyl 5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate (PubChem CID 53362039) has the molecular formula C21H11Cl3F3N3O3 and a molecular weight of 516.69 g/mol. Its IUPAC name is methyl 5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
PubChem CID53362039
Molecular FormulaC21H11Cl3F3N3O3
Molecular Weight516.69 g/mol
Exact Mass514.98
IUPAC Namemethyl 5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(-c2c(Cl)cccc2Cl)noc1-c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F
InChIInChI=1S/C21H11Cl3F3N3O3/c1-32-20(31)16-17(15-13(23)6-3-7-14(15)24)29-33-18(16)12-9-28-30(19(12)21(25,26)27)11-5-2-4-10(22)8-11/h2-9H,1H3
InChIKeyWMFBXKZFGHSRHI-UHFFFAOYSA-N
XLogP6.96
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.69
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate?
The IUPAC name of methyl 5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate (CID 53362039) is methyl 5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl 5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl 5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate is COC(=O)c1c(-c2c(Cl)cccc2Cl)noc1-c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F.
What is the InChIKey of methyl 5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate?
The InChIKey is WMFBXKZFGHSRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11Cl3F3N3O3/c1-32-20(31)16-17(15-13(23)6-3-7-14(15)24)29-33-18(16)12-9-28-30(19(12)21(25,26)27)11-5-2-4-10(22)8-11/h2-9H,1H3.
What are the key properties of methyl 5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate?
methyl 5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate has a molecular weight of 516.69 g/mol, XLogP of 6.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 53362039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).