2-chloro-5-[4-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-5H-1,2,4-oxadiazol-3-yl]benzoic acid

C16H9ClF8N4O3 — CID 129113641

IUPAC2-chloro-5-[4-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-5H-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESCn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1N1CON=C1c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C16H9ClF8N4O3/c1-28-12(9(15(20,21)22)10(26-28)14(18,19)16(23,24)25)29-5-32-27-11(29)6-2-3-8(17)7(4-6)13(30)31/h2-4H,5H2,1H3,(H,30,31)
InChIKeyUOGUDUNILPQNHZ-UHFFFAOYSA-N
MW492.71 g/mol
LogP4.60
Rot. Bonds4

About 2-chloro-5-[4-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-5H-1,2,4-oxadiazol-3-yl]benzoic acid

2-chloro-5-[4-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-5H-1,2,4-oxadiazol-3-yl]benzoic acid (PubChem CID 129113641) has the molecular formula C16H9ClF8N4O3 and a molecular weight of 492.71 g/mol. Its IUPAC name is 2-chloro-5-[4-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-5H-1,2,4-oxadiazol-3-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[4-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-5H-1,2,4-oxadiazol-3-yl]benzoic acid
PubChem CID129113641
Molecular FormulaC16H9ClF8N4O3
Molecular Weight492.71 g/mol
Exact Mass492.02
IUPAC Name2-chloro-5-[4-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-5H-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESCn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1N1CON=C1c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C16H9ClF8N4O3/c1-28-12(9(15(20,21)22)10(26-28)14(18,19)16(23,24)25)29-5-32-27-11(29)6-2-3-8(17)7(4-6)13(30)31/h2-4H,5H2,1H3,(H,30,31)
InChIKeyUOGUDUNILPQNHZ-UHFFFAOYSA-N
XLogP4.60
TPSA79.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.71
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[4-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-5H-1,2,4-oxadiazol-3-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[4-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-5H-1,2,4-oxadiazol-3-yl]benzoic acid (CID 129113641) is 2-chloro-5-[4-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-5H-1,2,4-oxadiazol-3-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[4-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-5H-1,2,4-oxadiazol-3-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[4-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-5H-1,2,4-oxadiazol-3-yl]benzoic acid is Cn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1N1CON=C1c1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[4-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-5H-1,2,4-oxadiazol-3-yl]benzoic acid?
The InChIKey is UOGUDUNILPQNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF8N4O3/c1-28-12(9(15(20,21)22)10(26-28)14(18,19)16(23,24)25)29-5-32-27-11(29)6-2-3-8(17)7(4-6)13(30)31/h2-4H,5H2,1H3,(H,30,31).
What are the key properties of 2-chloro-5-[4-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-5H-1,2,4-oxadiazol-3-yl]benzoic acid?
2-chloro-5-[4-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-5H-1,2,4-oxadiazol-3-yl]benzoic acid has a molecular weight of 492.71 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[4-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-5H-1,2,4-oxadiazol-3-yl]benzoic acid is sourced from PubChem (CID 129113641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).