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

C16H10Cl2F3N3O3 — CID 2807374

IUPAC[1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Oc1cc(C(F)(F)F)nn1C
InChIInChI=1S/C16H10Cl2F3N3O3/c1-7-12(14(23-27-7)13-8(17)4-3-5-9(13)18)15(25)26-11-6-10(16(19,20)21)22-24(11)2/h3-6H,1-2H3
InChIKeyWNELAGXFELHUOU-UHFFFAOYSA-N
MW420.17 g/mol
LogP4.93
Rot. Bonds3

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

[1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 2807374) has the molecular formula C16H10Cl2F3N3O3 and a molecular weight of 420.17 g/mol. Its IUPAC name is [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID2807374
Molecular FormulaC16H10Cl2F3N3O3
Molecular Weight420.17 g/mol
Exact Mass419.01
IUPAC Name[1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Oc1cc(C(F)(F)F)nn1C
InChIInChI=1S/C16H10Cl2F3N3O3/c1-7-12(14(23-27-7)13-8(17)4-3-5-9(13)18)15(25)26-11-6-10(16(19,20)21)22-24(11)2/h3-6H,1-2H3
InChIKeyWNELAGXFELHUOU-UHFFFAOYSA-N
XLogP4.93
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.17
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (CID 2807374) is [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Oc1cc(C(F)(F)F)nn1C.
What is the InChIKey of [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is WNELAGXFELHUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2F3N3O3/c1-7-12(14(23-27-7)13-8(17)4-3-5-9(13)18)15(25)26-11-6-10(16(19,20)21)22-24(11)2/h3-6H,1-2H3.
What are the key properties of [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
[1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 420.17 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 2807374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).