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

C16H7ClF8N4O3 — CID 129113643

IUPAC2-chloro-5-[3-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,2,4-oxadiazol-5-yl]benzoic acid
SMILESCn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1-c1noc(-c2ccc(Cl)c(C(=O)O)c2)n1
InChIInChI=1S/C16H7ClF8N4O3/c1-29-9(8(15(20,21)22)10(27-29)14(18,19)16(23,24)25)11-26-12(32-28-11)5-2-3-7(17)6(4-5)13(30)31/h2-4H,1H3,(H,30,31)
InChIKeyJKRUOMGQYRXDQM-UHFFFAOYSA-N
MW490.69 g/mol
LogP5.16
Rot. Bonds4

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

2-chloro-5-[3-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,2,4-oxadiazol-5-yl]benzoic acid (PubChem CID 129113643) has the molecular formula C16H7ClF8N4O3 and a molecular weight of 490.69 g/mol. Its IUPAC name is 2-chloro-5-[3-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,2,4-oxadiazol-5-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[3-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,2,4-oxadiazol-5-yl]benzoic acid
PubChem CID129113643
Molecular FormulaC16H7ClF8N4O3
Molecular Weight490.69 g/mol
Exact Mass490.01
IUPAC Name2-chloro-5-[3-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,2,4-oxadiazol-5-yl]benzoic acid
SMILESCn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1-c1noc(-c2ccc(Cl)c(C(=O)O)c2)n1
InChIInChI=1S/C16H7ClF8N4O3/c1-29-9(8(15(20,21)22)10(27-29)14(18,19)16(23,24)25)11-26-12(32-28-11)5-2-3-7(17)6(4-5)13(30)31/h2-4H,1H3,(H,30,31)
InChIKeyJKRUOMGQYRXDQM-UHFFFAOYSA-N
XLogP5.16
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.69
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
2-chloro-5-[3-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]-N-propan-2-ylbenzamide
CID 126498287
2-chloro-N-cyclopropyl-5-[3-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]benzamide
CID 126498372
2-chloro-N-cyclopropyl-5-[2-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,3-oxazol-5-yl]benzamide
CID 126498384
2-chloro-N-(1-cyanocyclopropyl)-5-[5-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]furan-2-yl]benzamide
CID 126498347
2-chloro-5-[3-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]-N-(1-pyridin-2-ylcyclopropyl)benzamide
CID 126498354
2-chloro-N-(1-cyanocyclopropyl)-5-[4-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]furan-2-yl]benzamide
CID 118427614
[2-chloro-5-[3-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]phenyl]-(ethylamino)methanol
CID 167067629
2-chloro-5-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1,2-oxazol-5-yl]benzoic acid
CID 118065579
N-[4-chloro-3-(pyrimidin-2-ylmethylcarbamoyl)phenyl]-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 46219905
2-chloro-5-[2-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]benzoic acid
CID 58542555
4-[5-(2,5-dimethylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 66127157

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[3-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,2,4-oxadiazol-5-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[3-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,2,4-oxadiazol-5-yl]benzoic acid (CID 129113643) is 2-chloro-5-[3-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,2,4-oxadiazol-5-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[3-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,2,4-oxadiazol-5-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[3-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,2,4-oxadiazol-5-yl]benzoic acid is Cn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1-c1noc(-c2ccc(Cl)c(C(=O)O)c2)n1.
What is the InChIKey of 2-chloro-5-[3-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,2,4-oxadiazol-5-yl]benzoic acid?
The InChIKey is JKRUOMGQYRXDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7ClF8N4O3/c1-29-9(8(15(20,21)22)10(27-29)14(18,19)16(23,24)25)11-26-12(32-28-11)5-2-3-7(17)6(4-5)13(30)31/h2-4H,1H3,(H,30,31).
What are the key properties of 2-chloro-5-[3-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,2,4-oxadiazol-5-yl]benzoic acid?
2-chloro-5-[3-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,2,4-oxadiazol-5-yl]benzoic acid has a molecular weight of 490.69 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[3-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,2,4-oxadiazol-5-yl]benzoic acid is sourced from PubChem (CID 129113643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).