N-[1-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

C16H12Cl2F3N5O2 — CID 167186073

IUPACN-[1-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCC(NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2ccc(Cl)cc2Cl)no1
InChIInChI=1S/C16H12Cl2F3N5O2/c1-7(22-14(27)11-6-12(16(19,20)21)24-26(11)2)15-23-13(25-28-15)9-4-3-8(17)5-10(9)18/h3-7H,1-2H3,(H,22,27)
InChIKeyRBIOACGKHCLMIE-UHFFFAOYSA-N
MW434.21 g/mol
LogP4.29
Rot. Bonds4

About N-[1-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[1-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 167186073) has the molecular formula C16H12Cl2F3N5O2 and a molecular weight of 434.21 g/mol. Its IUPAC name is N-[1-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID167186073
Molecular FormulaC16H12Cl2F3N5O2
Molecular Weight434.21 g/mol
Exact Mass433.03
IUPAC NameN-[1-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCC(NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2ccc(Cl)cc2Cl)no1
InChIInChI=1S/C16H12Cl2F3N5O2/c1-7(22-14(27)11-6-12(16(19,20)21)24-26(11)2)15-23-13(25-28-15)9-4-3-8(17)5-10(9)18/h3-7H,1-2H3,(H,22,27)
InChIKeyRBIOACGKHCLMIE-UHFFFAOYSA-N
XLogP4.29
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.21
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[1-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 167186073) is N-[1-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[1-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[1-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is CC(NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2ccc(Cl)cc2Cl)no1.
What is the InChIKey of N-[1-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is RBIOACGKHCLMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2F3N5O2/c1-7(22-14(27)11-6-12(16(19,20)21)24-26(11)2)15-23-13(25-28-15)9-4-3-8(17)5-10(9)18/h3-7H,1-2H3,(H,22,27).
What are the key properties of N-[1-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[1-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 434.21 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 167186073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).