3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(1,1-dioxothietan-3-yl)-1-methylpyrazole-5-carboxamide

C18H15Cl2F3N4O4S — CID 58497973

IUPAC3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(1,1-dioxothietan-3-yl)-1-methylpyrazole-5-carboxamide
SMILESCn1nc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C(=O)NC1CS(=O)(=O)C1
InChIInChI=1S/C18H15Cl2F3N4O4S/c1-27-15(16(28)24-12-7-32(29,30)8-12)5-13(25-27)14-6-17(31-26-14,18(21,22)23)9-2-10(19)4-11(20)3-9/h2-5,12H,6-8H2,1H3,(H,24,28)
InChIKeyADFCNUZHJARRAE-UHFFFAOYSA-N
MW511.31 g/mol
LogP2.84
Rot. Bonds4

About 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(1,1-dioxothietan-3-yl)-1-methylpyrazole-5-carboxamide

3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(1,1-dioxothietan-3-yl)-1-methylpyrazole-5-carboxamide (PubChem CID 58497973) has the molecular formula C18H15Cl2F3N4O4S and a molecular weight of 511.31 g/mol. Its IUPAC name is 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(1,1-dioxothietan-3-yl)-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(1,1-dioxothietan-3-yl)-1-methylpyrazole-5-carboxamide
PubChem CID58497973
Molecular FormulaC18H15Cl2F3N4O4S
Molecular Weight511.31 g/mol
Exact Mass510.01
IUPAC Name3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(1,1-dioxothietan-3-yl)-1-methylpyrazole-5-carboxamide
SMILESCn1nc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C(=O)NC1CS(=O)(=O)C1
InChIInChI=1S/C18H15Cl2F3N4O4S/c1-27-15(16(28)24-12-7-32(29,30)8-12)5-13(25-27)14-6-17(31-26-14,18(21,22)23)9-2-10(19)4-11(20)3-9/h2-5,12H,6-8H2,1H3,(H,24,28)
InChIKeyADFCNUZHJARRAE-UHFFFAOYSA-N
XLogP2.84
TPSA102.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.31
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(1,1-dioxothietan-3-yl)-1-methylpyrazole-5-carboxamide?
The IUPAC name of 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(1,1-dioxothietan-3-yl)-1-methylpyrazole-5-carboxamide (CID 58497973) is 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(1,1-dioxothietan-3-yl)-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(1,1-dioxothietan-3-yl)-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(1,1-dioxothietan-3-yl)-1-methylpyrazole-5-carboxamide is Cn1nc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C(=O)NC1CS(=O)(=O)C1.
What is the InChIKey of 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(1,1-dioxothietan-3-yl)-1-methylpyrazole-5-carboxamide?
The InChIKey is ADFCNUZHJARRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2F3N4O4S/c1-27-15(16(28)24-12-7-32(29,30)8-12)5-13(25-27)14-6-17(31-26-14,18(21,22)23)9-2-10(19)4-11(20)3-9/h2-5,12H,6-8H2,1H3,(H,24,28).
What are the key properties of 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(1,1-dioxothietan-3-yl)-1-methylpyrazole-5-carboxamide?
3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(1,1-dioxothietan-3-yl)-1-methylpyrazole-5-carboxamide has a molecular weight of 511.31 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(1,1-dioxothietan-3-yl)-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 58497973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).